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The core ICM Pro and the expanded option with Virtual Ligand Screening (VLS) are the main configurations. - [RIDE: Ultra-Fast 3D Ligand-Based Screening Method](https://www.adventinformatics.com/ride-a-next-generation-3d-ligand-based-screening-method/) - RIDE allows you to screen 1.5 million conformers/sec/GPU, if you have a CPU you can screen 6000 conformers/sec/CPU. RIDE enables rapid identification of novel chemotypes (scaffold hopping) with similar 3D pharmacophoric and physicochemical features. - [Peptidome and Transcriptome Analysis of the Toxin-Like Peptides in the Venom Glands of Tarantula Grammostola rosea](https://link.springer.com/rwe/10.1007/978-94-007-6389-0_13) - Tadashi Kimura, Tai Kubo | Spider Venoms 2016 - [WONKA: objective novel complex analysis for ensembles of protein -ligand structures](https://link.springer.com/article/10.1007/s10822-015-9866-z) - Bradley, A.R., Wall, I.D., von Delft, F. et al. | Journal of Computer-Aided Molecular Design 2015 - [Fungal naphtho-pyrones: Potent antibiotics for drug-resistant microbial pathogens](https://link.springer.com/article/10.1038/srep24291) - He, Y., Tian, J., Chen, X. et al. | Scientific Reports 2016 - [Molecular Docking of Laccase Protein from Bacillus Safensis DSKK5 Isolated from Earthworm gut: A Novel Method to Study dye Decolorization Potential](https://link.springer.com/article/10.1007/s11270-014-2175-7) - Deepti Singh, Krishna Kant Sharma,Shenu Jacob, S. K. Gakhar | Water, Air, & Soil Pollution 2014 - [Computational studies of human class V alcohol dehydrogenase - the odd sibling](https://link.springer.com/article/10.1186/s12858-016-0072-y) - Östberg, L.J., Persson, B. & Höög, | BMC Biochemistry 2016 - [Prioritization of anti-malarial hits from nature: chemo-informatic profiling of natural products with in vitro antiplasmodial activities and currently registered anti-malarial drugs](https://link.springer.com/article/10.1186/s12936-016-1087-y) - Samuel Ayodele Egieyeh, James Syce, Sarel F. Malan, Alan Christoffels | Malaria Journal 2016 - [Stratification of responders towards eculizumab using a structural epitope mapping strategy](https://link.springer.com/article/10.1038/srep31365) - Volk, AL., Hu, F., Berglund, M. et al. | Scientific Reports 2016 - [Molecular mechanism of G-i activation by non-GPCR proteins with a G-Binding and Activating motif](https://link.springer.com/article/10.1038/ncomms15163) - de Opakua, A., Parag-Sharma, K., DiGiacomo, V. et al. | Nature Communications 2017 - [Novel small molecule 1-HSD1 inhibitor from the endophytic fungus Penicillium commune](https://link.springer.com/article/10.1038/srep26418) - Sun, W., Chen, X., Tong, Q. et al. | Scientific Reports 2016 - [Design, molecular docking and synthesis of some novel 4-acetyl-1-substituted-3,4-dihydroquinoxalin-2(1H )-one derivatives for anticonvulsant evaluation as AMPA-receptor antagonists](https://link.springer.com/article/10.1007/s00044-016-1723-7) - El-Helby, AG.A., Ayyad, R.R.A., El-Adl, K. et al. | Medicinal Chemistry Research 2016 - 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DiGiacomo, V., de Opakua, A.I., Papakonstantinou, M.P. et al. | Scientific Reports 2017 - [HIV-1 Tat phosphorylation on Ser-16 residue modulates HIV-1 transcription](https://link.springer.com/article/10.1186/s12977-018-0422-5) - Ivanov, A., Lin, X., Ammosova, T. et al. | Retrovirology 2018 - [Phthalazine-1,4-dione derivatives as non-competitive AMPA receptor antagonists: design, synthesis, anticonvulsant evaluation, ADMET profile and molecular docking](https://link.springer.com/article/10.1007/s11030-018-9871-y) - El-Helby, AG.A., Ayyad, R.R.A., El-Adl, K. et al. | Molecular Diversity 2018 - [Quinoxalin-2(1H )-one derived AMPA-receptor antagonists: Design, synthesis, molecular docking and anticonvulsant activity](https://link.springer.com/article/10.1007/s00044-017-1996-5) - El-Helby, AG.A., Ayyad, R.R.A., El-Adl, K. et al. | Medicinal Chemistry Research 2017 - [QSAR, docking studies and toxicology prediction of isoquinoline derivatives as leucine aminopeptidase inhibitors](https://link.springer.com/article/10.1007/s11696-017-0251-3) - Ziemska, J., Solecka, J. & Jarończyk, M. | Chemical Papers 2017 - [Synthesis of 99m Tc-Radiolabeled Uridine as a Potential Tumor Imaging Agent](https://link.springer.com/article/10.1134/S1066362218010095) - Talaat, H.M., Ibrahim, I.T., Bayomy, N.A. et al. | Radiochemistry 2018 - [Prediction of sensitivity to gefitinib/erlotinib for EGFR mutations in NSCLC based on structural interaction fingerprints and multilinear principal component analysis](https://link.springer.com/article/10.1186/s12859-018-2093-6) - Zou, B., Lee, V.H.F. & Yan, H. | BMC Bioinformatics 2018 - [Cocaine potently blocks neuronal 3β4 nicotinic acetylcholine receptors in SH-SY5Y cells](https://link.springer.com/article/10.1038/s41401-019-0276-y) - Ma, Zg., Jiang, N., Huang, Yb. et al. | Acta Pharmacologica Sinica 2019 - [Molecular modeling and experimental study of a new peptide-based microextraction fiber for preconcentrating morphine in urine samples](https://link.springer.com/article/10.1007/s00894-019-3925-7) - Riahi-Zanjani, B., Balali-Mood, M., Es’haghi, Z. et al. | Journal of Molecular Modeling 2019 - [Structure-based optimization of tyrosine kinase inhibitors: a molecular docking study](https://link.springer.com/article/10.1007/s13721-018-0170-4) - Arthur, D.E., Uzairu, A., Mamza, P. et al. | Network Modeling Analysis in Health Informatics and Bioinformatics 2018 - [Discovery of a dual inhibitor of NQO1 and GSTP1 for treating glioblastoma](https://link.springer.com/article/10.1186/s13045-020-00979-y) - Lei, K., Gu, X., Alvarado, A.G. et al. | Journal of Hematology & Oncology 2020 - [Aspulvinone O, a natural inhibitor of GOT1 suppresses pancreatic ductal adenocarcinoma cells growth by interfering glutamine metabolism](https://link.springer.com/article/10.1186/s12964-019-0425-4) - Sun, W., Luan, S., Qi, C. et al. | Cell Communication and Signaling 2019 - [TSC-insensitive Rheb mutations induce oncogenic transformation through a combination of constitutively active mTORC1 signalling and proteome remodelling](https://link.springer.com/article/10.1007/s00018-021-03825-7) - Xie, J., De Poi, S.P., Humphrey, S.J. et al. | Cellular and Molecular Life Sciences 2021 - [In-vitro and in-silico investigation of protective mechanisms of crocin against E46K -synuclein amyloid formation](https://link.springer.com/article/10.1007/s11033-019-04882-9) - Ghasemi Tigan, M., Ghahghaei, A. & Lagzian, M. | Molecular Biology Reports 2019 - [Exploring novel dilazep derivatives as hENT1 inhibitors and potentially covalent molecular tools](https://link.springer.com/article/10.1007/s11302-024-10026-x) - Dilweg, M.A., Gorostiola González, M., de Ruiter, M.D. et al. | Purinergic Signalling 2024 - [Molecular docking studies, in-silico ADMET predictions and synthesis of novel PEGA-nucleosides as antimicrobial agents targeting class B1 metallo-β-lactamases](https://link.springer.com/article/10.1007/s40203-021-00092-z) - Mendoza, J.A., Pineda, R.Y., Nguyen, M. et al. | In Silico Pharmacology 2021 - [Moving away from traditional antibiotic treatment: can macrocyclic lactones from marine macroalga-associated heterotroph be the alternatives?](https://link.springer.com/article/10.1007/s00253-020-10658-0) - 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[Computational structural proteomics.](http://www.ncbi.nlm.nih.gov/pubmed/12061000) - Brive L, Abagyan R. | Ernst Schering Res Found Workshop. 2002 - [ICM-DISCO docking by global energy optimization with fully flexible side-chains.](http://www.ncbi.nlm.nih.gov/pubmed/12784376) - Fernendez-Recio J, Totrov M, Abagyan R. | Proteins. 2003 - [Algorithms for high-density oligonucleotide array.](http://www.ncbi.nlm.nih.gov/pubmed/12833666) - Zhou Y, Abagyan R. | Curr Opin Drug Discov Devel. 2003 - [Accurate and efficient generalized born model based on solvent accessibility: derivation and application for LogP octanol/water prediction and flexible peptide docking.](http://www.ncbi.nlm.nih.gov/pubmed/14735578) - Totrov M. | J Comput Chem. 2004 - [Identification of protein-protein interaction sites from docking energy landscapes.](http://www.ncbi.nlm.nih.gov/pubmed/14687579) - Fernendez-Recio J, Totrov M, Abagyan R. | J Mol Biol. 2004 - [SAD--a normalized structural alignment database: improving sequence-structure alignments.](http://www.ncbi.nlm.nih.gov/pubmed/15087320) - Marsden B, Abagyan R. | Bioinformatics. 2004 - [Predictions of protein flexibility: first-order measures.](http://www.ncbi.nlm.nih.gov/pubmed/15281119) - Kovacs JA, Chacan P, Abagyan R. | Proteins. 2004 - [Large-scale prediction of protein geometry and stability changes for arbitrary single point mutations.](http://www.ncbi.nlm.nih.gov/pubmed/15340927) - Bordner AJ, Abagyan RA. | Proteins. 2004 - [Vacuuming the periplasm.](http://www.ncbi.nlm.nih.gov/pubmed/15743933) - Lomovskaya O, Totrov M. | J Bacteriol. 2005 - [Statistical analysis and prediction of protein-protein interfaces.](http://www.ncbi.nlm.nih.gov/pubmed/15906321) - Bordner AJ, Abagyan R. | Proteins. 2005 - [Insights into the human CD59 complement binding interface toward engineering new therapeutics.](http://www.ncbi.nlm.nih.gov/pubmed/16079145) - Huang Y, Smith CA, Song H, Morgan BP, Abagyan R, Tomlinson S. | J Biol Chem. 2005 - [Ab initio prediction of peptide-MHC binding geometry for diverse class I MHC allotypes.](http://www.ncbi.nlm.nih.gov/pubmed/16470819) - Bordner AJ, Abagyan R. | Proteins. 2006 - [Defining the CD59-C9 binding interaction.](http://www.ncbi.nlm.nih.gov/pubmed/16844690) - Huang Y, Qiao F, Abagyan R, Hazard S, Tomlinson S. | J Biol Chem. 2006 - [Functional conservation of Rel binding sites in drosophilid genomes.](http://www.ncbi.nlm.nih.gov/pubmed/17785540) - Copley RR, Totrov M, Linnell J, Field S, Ragoussis J, Udalova IA. | Genome Res. 2007 - [DFprot: a webtool for predicting local chain deformability.](http://www.ncbi.nlm.nih.gov/pubmed/17277334) - Garzn JI, Kovacs J, Abagyan R, Chacan P. | Bioinformatics. 2007 - [Role of lysine187 within the second extracellular loop of the type A cholecystokinin receptor in agonist-induced activation. Use of complementary charge-reversal mutagenesis to define a functionally important interdomain interaction.](http://www.ncbi.nlm.nih.gov/pubmed/17381074) - Dong M, Ding XQ, Thomas SE, Gao F, Lam PC, Abagyan R, Miller LJ. | Biochemistry. 2007 - [Computational prediction of atomic structures of helical membrane proteins aided by EM maps.](http://www.ncbi.nlm.nih.gov/pubmed/17496035) - Kovacs JA, Yeager M, Abagyan R. | Biophys J. 2007 - [Fluorescence resonance energy transfer analysis of secretin docking to its receptor: mapping distances between residues distributed throughout the ligand pharmacophore and distinct receptor residues.](http://www.ncbi.nlm.nih.gov/pubmed/17827151) - Harikumar KG, Lam PC, Dong M, Sexton PM, Abagyan R, Miller LJ. | J Biol Chem. 2007 - [Discovery of a drug-like G-quadruplex binding ligand by high-throughput docking.](http://www.ncbi.nlm.nih.gov/pubmed/18383062) - Ma DL, Lai TS, Chan FY, Chung WH, Abagyan R, Leung YC, Wong KY. | ChemMedChem. 2008 - [Damped-dynamics flexible fitting](http://www.ncbi.nlm.nih.gov/pubmed/18586844) - Kovacs JA, Yeager M, Abagyan R. | Biophys J. 2008 - [Comparison of several molecular docking programs: pose prediction and virtual screening accuracy.](http://www.ncbi.nlm.nih.gov/pubmed/19476350) - Cross, J. B. et al. | J. Chem. Inf. Model. 2009 - [Weighted quality estimates in machine learning.](http://www.ncbi.nlm.nih.gov/pubmed/16935929) - Budagyan L, Abagyan R. | Bioinformatics. 2006 - [Structure-based approaches to antibiotic drug discovery.](http://www.ncbi.nlm.nih.gov/pubmed/19235149) - Nicola G, Abagyan R. | Curr Protoc Microbiol. 2009 - [Analysis of full and partial agonists binding to beta2-adrenergic receptor suggests a role of transmembrane helix V in agonist-specific conformational changes.](http://www.ncbi.nlm.nih.gov/pubmed/19353579) - Katritch V, Reynolds KA, Cherezov V, Hanson MA, Roth CB, Yeager M, Abagyan R. | J Mol Recognit. 2009 - [Homology modeling of GPCRs.](http://www.ncbi.nlm.nih.gov/pubmed/19513644) - Simms J, Hall NE, Lam PH, Miller LJ, Christopoulos A, Abagyan R, Sexton PM. | Methods Mol Biol. 2009 - [Stabilization of G-quadruplex DNA with platinum(II) Schiff base complexes: luminescent probe and down-regulation of c-myc oncogene expression.](http://www.ncbi.nlm.nih.gov/pubmed/19876976) - Wu P, Ma DL, Leung CH, Yan SC, Zhu N, Abagyan R, Che CM. | Chemistry. 2009 - [A gold(III) porphyrin complex with antitumor properties targets the Wnt/beta-catenin pathway.](http://www.ncbi.nlm.nih.gov/pubmed/19996284) - Chow KH, Sun RW, Lam JB, Li CK, Xu A, Ma DL, Abagyan R, Wang Y, Che CM. | Cancer Res. 2010 - [Tyrosine phosphorylation of the G-interacting protein GIV promotes activation of phosphoinositide 3-kinase during cell migration.](http://www.ncbi.nlm.nih.gov/pubmed/21954290) - Lin C, Ear J, Pavlova Y, Mittal Y, Kufareva I, Ghassemian M, Abagyan R, Garcia-Marcos M, Ghosh P. | Sci Signal. 2011 - [Structural analysis of human and macaque mAbs 2909 and 2.5B: implications for the configuration of the quaternary neutralizing epitope of HIV-1 gp120.](http://www.ncbi.nlm.nih.gov/pubmed/21565703) - Spurrier B, Sampson JM, Totrov M, Li H, O'Neal T, Williams C, Robinson J, Gorny MK, Zolla-Pazner S, Kong XP. | Structure. 2011 - [Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.](http://www.ncbi.nlm.nih.gov/pubmed/20929726) - Wu B, Chien EY, Mol CD, Fenalti G, Liu W, Katritch V, Abagyan R, Brooun A, Wells P, Bi FC, Hamel DJ, Kuhn P, Handel TM, Cherezov V, Stevens RC. | Science. 2010 - [Conserved binding mode of human beta2 adrenergic receptor inverse agonists and antagonist revealed by X-ray crystallography.](http://www.ncbi.nlm.nih.gov/pubmed/20669948) - Wacker D, Fenalti G, Brown MA, Katritch V, Abagyan R, Cherezov V, Stevens RC. | J Am Chem Soc. 2010 - [Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles.](http://www.ncbi.nlm.nih.gov/pubmed/20455005) - Park SJ, Kufareva I, Abagyan R. | J Comput Aided Mol Des. 2010 - [Secretin occupies a single protomer of the homodimeric secretin receptor complex: insights from photoaffinity labeling studies using dual sites of covalent attachment.](http://www.ncbi.nlm.nih.gov/pubmed/20100828) - Dong M, Lam PC, Pinon DI, Orry A, Sexton PM, Abagyan R, Miller LJ. | J Biol Chem. 2010 - [Refinement of glucagon-like peptide 1 docking to its intact receptor using mid-region photolabile probes and molecular modeling.](http://www.ncbi.nlm.nih.gov/pubmed/21454562) - Miller LJ, Chen Q, Lam PC, Pinon DI, Sexton PM, Abagyan R, Dong M. | J Biol Chem. 2011 - [Molecular basis of secretin docking to its intact receptor using multiple photolabile probes distributed throughout the pharmacophore.](http://www.ncbi.nlm.nih.gov/pubmed/21566140) - Dong M, Lam PC, Pinon DI, Hosohata K, Orry A, Sexton PM, Abagyan R, Miller LJ. | J Biol Chem. 2011 - [Structure of the human histamine H1 receptor complex with doxepin.](http://www.ncbi.nlm.nih.gov/pubmed/21697825) - Shimamura T, Shiroishi M, Weyand S, Tsujimoto H, Winter G, Katritch V, Abagyan R, Cherezov V, Liu W, Han GW, Kobayashi T, Stevens RC, Iwata S. | Nature. 2011 - [Novel cGMP efflux inhibitors identified by virtual ligand screening (VLS) and confirmed by experimental studies.](http://www.ncbi.nlm.nih.gov/pubmed/22380603) - Sager G, Ervoll E, Lysaa RA, Kufareva I, Abagyan R, Ravna AW. | J Med Chem. 2012 - [Validation of the AmpC Beta-lactamase binding site and identification of inhibitors with novel scaffolds.](http://www.ncbi.nlm.nih.gov/pubmed/22559726) - Chan FY, Neves MA, Sun N, Tsang MW, Leung YC, Chan TH, Abagyan R, Wong KY. | J Chem Inf Model. 2012 - [Inhibitor profile of bis(n)-tacrines and N-methylcarbamates on acetylcholinesterase from Rhipicephalus (Boophilus) microplus and Phlebotomus papatasi.](https://pubmed.ncbi.nlm.nih.gov/24187393/) - Swale DR, Tong F, Temeyer KB, Li A, Lam PC, Totrov MM, Carlier PR, Perez de Leon AA, Bloomquist JR. | Pestic Biochem Physiol. 2013 - [Synthesis, antidepressant evaluation and docking studies of long-chain alkylnitroquipazines as serotonin transporter inhibitors.](http://www.ncbi.nlm.nih.gov/pubmed/23574807) - Gabrielsen M, Wolosewicz K, Zawadzka A, Kossakowski J, Nowak G, Wolak M, Stachowicz K, Siwek A, Ravna AW, Kufareva I, Kozerski L, Bednarek E, Sitkowski J, Bocian W, Abagyan R, Bojarski AJ, Sylte I, Chilmonczyk Z. | Chem Biol Drug Des. 2013 - [A novel approach to quantify G-protein-coupled receptor dimerization equilibrium using bioluminescence resonance energy transfer.](http://www.ncbi.nlm.nih.gov/pubmed/23625495) - Kufareva I, Stephens B, Gilliland CT, Wu B, Fenalti G, Hamel D, Stevens RC, Abagyan R, Handel TM. | Methods Mol Biol. 2013 - [Computational Evidence for the Reactivation Process of Human Acetylcholinesterase Inhibited by Carbamates.](http://www.ncbi.nlm.nih.gov/pubmed/24344993) - Matos KS, da Cunha EF, Abagyan R, Ramalho TC. | Comb Chem High Throughput Screen. 2013 - [In silico analysis of the conservation of human toxicity and endocrine disruption targets in aquatic species.](https://pubmed.ncbi.nlm.nih.gov/24392850/) - McRobb FM, Sahagun V, Kufareva I, Abagyan R. | Environ Sci Technol. 2014 - [SMN2 splice modulators enhance U1-pre-mRNA association and rescue SMA mice.](http://www.ncbi.nlm.nih.gov/pubmed/26030728) - Palacino et al | Nat Chem Biol. 2015 - [Crosslinking-guided geometry of a complete CXC receptor-chemokine complex and the basis of chemokine subfamily selectivity](https://doi.org/10.1371/journal.pbio.3000656) - Ngo T, Stephens BS, Gustavsson M, Holden LG, Abagyan R, Handel TM, Kufareva I. | PLoS Biol 2020 - [Biochemical Characterization of QPX7728, a New Ultrabroad-Spectrum Beta-Lactamase Inhibitor of Serine and Metallo-Beta-Lactamases](https://doi.org/10.1128/AAC.00130-20) - Tsivkovski R, Totrov M, Lomovskaya O. | Antimicrob Agents Chemother 2020 - [Spectrum of Beta-Lactamase Inhibition by the Cyclic Boronate QPX7728, an Ultrabroad-Spectrum Beta-Lactamase Inhibitor of Serine and Metallo-Beta-Lactamases: Enhancement of Activity of Multiple Antibiotics against Isogenic Strains Expressing Single Beta-Lactamases](https://doi.org/10.1128/AAC.00212-20) - Lomovskaya O, Tsivkovski R, Nelson K, Rubio-Aparicio D, Sun D, Totrov M, Dudley MN. | Antimicrob Agents Chemother 2020 - [Discovery of Cyclic Boronic Acid QPX7728, an Ultrabroad-Spectrum Inhibitor of Serine and Metallo-β-lactamases](https://doi.org/10.1021/acs.jmedchem.9b01976) - Hecker SJ, Reddy KR, Lomovskaya O, Griffith DC, Rubio-Aparicio D, Nelson K, Tsivkovski R, Sun D, Sabet M, Tarazi Z, Parkinson J, Totrov M, Boyer SH, Glinka TW, Pemberton OA, Chen Y, Dudley MN. | J Med Chem 2020 - [Riproximin Exhibits Diversity in Sugar Binding, and Modulates some Metastasis-Related Proteins with Lectin like Properties in Pancreatic Ductal Adenocarcinoma](https://doi.org/10.3389/fphar.2020.549804) - Sagini MN, Klika KD, Orry A, Zepp M, Mutiso J, Berger MR. | Front Pharmacol 2020 - [Molecular docking and prediction of ADME/drug-likeness properties of potentially active antidiabetic compounds isolated from aqueous-methanol extracts of Gymnema sylvestre and Combretum micranthum](https://doi.org/10.5114/bta.2021.103765) - Ononamadu CJ, Ibrahim A. | BioTechnologia (Pozn) 2021 - [Structure based design and synthesis of novel Toll-like Receptor 2 (TLR 2) lipid antagonists](https://doi.org/10.1016/j.bmcl.2021.127861) - Natala SR, Habas A, Stocking EM, Orry A, Price DL, Gill MB, Bonhaus DW, Abagyan R, Wrasidlo W. | Bioorg Med Chem Lett 2021 - [Molecular Properties of Drugs Handled by Kidney OATs and Liver OATPs Revealed by Chemoinformatics and Machine Learning: Implications for Kidney and Liver Disease](https://doi.org/10.3390/pharmaceutics13101720) - Nigam AK, Ojha AA, Li JG, Shi D, Bhatnagar V, Nigam KB, Abagyan R, Nigam SK. | Pharmaceutics 2021 - [Broad-spectrum cyclic boronate β-lactamase inhibitors featuring an intramolecular prodrug for oral bioavailability](https://doi.org/10.1016/j.bmc.2022.116722) - Raja Reddy K, Totrov M, Lomovskaya O, Griffith DC, Tarazi Z, Clifton MC, Hecker SJ. | Bioorg Med Chem 2022 - [Discovery of Triple Inhibitors of Both SARS-CoV-2 Proteases and Human Cathepsin L](https://doi.org/10.3390/ph15060744) - Meewan I, Kattoula J, Kattoula JY, Skinner D, Fajtová P, Giardini MA, Woodworth B, McKerrow JH, Lage de Siqueira-Neto J, O'Donoghue AJ, Abagyan R. | Pharmaceuticals (Basel) 2022 - [Synergistic interactions of repurposed drugs that inhibit Nsp1, a major virulence factor for COVID-19](https://doi.org/10.1038/s41598-022-14194-x) - Kao HT, Orry A, Palfreyman MG, Porton B. | Sci Rep 2022 - [Vaccination with immune complexes modulates the elicitation of functional antibodies against HIV-1](https://doi.org/10.3389/fimmu.2023.1271686) - Hioe CE, Liu X, Banin AN, Heindel DW, Klingler J, Rao PG, Luo CC, Jiang X, Pandey S, Ordonez T, Barnette P, Totrov M, Zhu J, Nádas A, Zolla-Pazner S, Upadhyay C, Shen X, Kong XP, Hessell AJ. | Front Immunol 2023 - [Corrigendum: Vaccination with immune complexes modulates the elicitation of functional antibodies against HIV-1](https://doi.org/10.3389/fimmu.2023.1329069) - Hioe CE, Liu X, Banin AN, Heindel DW, Klingler JR, Rao PG, Luo CC, Jiang X, Pandey S, Ordonez T, Barnette P, Totrov M, Zhu J, Na das A, Zolla-Pazner S, Upadhyay C, Shen X, Kong XP, Hessell AJ. | Front Immunol 2023 - [Druggability Analysis of Protein Targets for Drug Discovery to Combat Listeria monocytogenes](https://doi.org/10.3390/microorganisms12061073) - Hanes R, Liu Y, Huang Z. | Microorganisms 2024 - [IspH inhibitors kill Gram-negative bacteria and mobilize immune clearance](https://doi.org/10.1038/s41586-020-03074-x) - Singh KS, Sharma R, Reddy PAN, Vonteddu P, Good M, Sundarrajan A, Choi H, Muthumani K, Kossenkov A, Goldman AR, Tang HY, Totrov M, Cassel J, Murphy ME, Somasundaram R, Herlyn M, Salvino JM, Dotiwala F. | Nature 2021 - [Rational design of berberine-based FtsZ inhibitors with broad-spectrum antibacterial activity](https://doi.org/10.1371/journal.pone.0097514) - Sun N, Chan FY, Lu YJ, Neves MA, Lui HK, Wang Y, Chow KY, Chan KF, Yan SC, Leung YC, Abagyan R, Chan TH, Wong KY. | PLoS One 2014 - [Acetylcholinesterase of the sand fly, Phlebotomus papatasi (Scopoli): construction, expression and biochemical properties of the G119S orthologous mutant](https://doi.org/10.1186/s13071-014-0577-4) - Temeyer KB, Tong F, Totrov MM, Tuckow AP, Chen QH, Carlier PR, Pérez de León AA, Bloomquist JR. | Parasit Vectors 2014 - [Development of a highly selective allosteric antagonist radioligand for the type 1 cholecystokinin receptor and elucidation of its molecular basis of binding](https://doi.org/10.1124/mol.114.095430) - Dong M, Vattelana AM, Lam PC, Orry AJ, Abagyan R, Christopoulos A, Sexton PM, Haines DR, Miller LJ. | Mol Pharmacol 2015 - [A promising anti-cancer and anti-oxidant agents based on the pyrrole and fused pyrrole: synthesis, docking studies and biological evaluation](https://doi.org/10.2174/1871520615666150105113946) - Fatahala SS, Shalaby EA, Kassab SE, Mohamed MS. | Anticancer Agents Med Chem 2015 - [Determining the Architecture of a Protein-DNA Complex by Combining FeBABE Cleavage Analyses, 3-D Printed Structures, and the ICM Molsoft Program](https://doi.org/10.1007/978-1-4939-2877-4_3) - James T, Hsieh ML, Knipling L, Hinton D. | Methods Mol Biol 2015 - [3-Oxoisoxazole-2(3H)-carboxamides and isoxazol-3-yl carbamates: Resistance-breaking acetylcholinesterase inhibitors targeting the malaria mosquito, Anopheles gambiae](https://doi.org/10.1016/j.bmc.2015.01.026) - Verma A, Wong DM, Islam R, Tong F, Ghavami M, Mutunga JM, Slebodnick C, Li J, Viayna E, Lam PC, Totrov MM, Bloomquist JR, Carlier PR. | Bioorg Med Chem 2015 - [Discovery of a Cyclic Boronic Acid β-Lactamase Inhibitor (RPX7009) with Utility vs Class A Serine Carbapenemases](https://doi.org/10.1021/acs.jmedchem.5b00127) - Hecker SJ, Reddy KR, Totrov M, Hirst GC, Lomovskaya O, Griffith DC, King P, Tsivkovski R, Sun D, Sabet M, Tarazi Z, Clifton MC, Atkins K, Raymond A, Potts KT, Abendroth J, Boyer SH, Loutit JS, Morgan EE, Durso S, Dudley MN. | J Med Chem 2015 - 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Roth, Alexandros Makriyannis, Vsevolod Katritch Et al | Nature 2022 - [Efficient Generation of Conformer Ensembles Using Internal Coordinates and a Generative Directional Graph Convolution Neural Network](https://pubmed.ncbi.nlm.nih.gov/38669307/) - Raush E, Abagyan R, Totrov M | J Chem Theory Comput. 2024 - [Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules](http://www.ncbi.nlm.nih.gov/pubmed/36456533) - Raush E, Abagyan R, Totrov M | J Chem Inf Model 2022 - [Protein-RNA Docking Using ICM.](http://www.ncbi.nlm.nih.gov/pubmed/30016588) - Arnautova YA, Abagyan R, Totrov M | J Chem Theory Comput. 2018 - [Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3.](http://www.ncbi.nlm.nih.gov/pubmed/30094533) - Lam P, Abagyan R, Totrov M | J Comput Aided Mol Des. 2018 - [Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach.](http://www.ncbi.nlm.nih.gov/pubmed/28887659) - Lam P, Abagyan R, Totrov M | J Comput Aided Mol Des. 2018 2018 - [Compound activity prediction using models of binding pockets or ligand properties in 3D.](http://www.ncbi.nlm.nih.gov/pubmed/23116466) - Kufareva I, Chen YC, Ilatovskiy AV, Abagyan R. | Curr Top Med Chem. 2012 - [ALiBERO: evolving a team of complementary pocket conformations rather than a single leader.](http://www.ncbi.nlm.nih.gov/pubmed/22947092) - Rueda M, Totrov M, Abagyan R. | J Chem Inf Model. 2012 2012 - [Docking and scoring with ICM: the benchmarking results and strategies for improvement.](http://www.ncbi.nlm.nih.gov/pubmed/22569591) - Neves MA, Totrov M, Abagyan R. J | Comput Aided Mol Des. 2012 - [Methods of protein structure comparison.](http://www.ncbi.nlm.nih.gov/pubmed/22323224) - Kufareva I, Abagyan R. | Methods Mol Biol. 2012 - [Ligand-guided receptor optimization.](http://www.ncbi.nlm.nih.gov/pubmed/22323222) - Katritch V, Rueda M, Abagyan R. | Methods Mol Biol. 2012 - [Pocketome: an encyclopedia of small-molecule binding sites in 4D.](http://www.ncbi.nlm.nih.gov/pubmed/22080553) - Kufareva I, Ilatovskiy AV, Abagyan R. | Nucleic Acids Res. 2012 - [GPCR agonist binding revealed by modeling and crystallography.](http://www.ncbi.nlm.nih.gov/pubmed/21903279) - Katritch V, Abagyan R. | Trends Pharmacol Sci. 2011 - [Status of GPCR modeling and docking as reflected by community-wide GPCR Dock 2010 assessment.](http://www.ncbi.nlm.nih.gov/pubmed/21827947) - Kufareva I, Rueda M, Katritch V, Stevens RC, Abagyan R; GPCR Dock 2010 participants. | Structure. 2011 - [Systematic exploitation of multiple receptor conformations for virtual ligand screening.](http://www.ncbi.nlm.nih.gov/pubmed/21625529) - Bottegoni G, Rocchia W, Rueda M, Abagyan R, Cavalli A. | PLoS One. 2011 - [Interactive JIMD articles using the iSee concept: turning a new page on structural biology data.](http://www.ncbi.nlm.nih.gov/pubmed/21509537) - Lee WH, Yue WW, Raush E, Totrov M, Abagyan R, Oppermann U, Marsden BD. | J Inherit Metab Dis. 2011 - [Development of a new physics-based internal coordinate mechanics force field and its application to protein loop modeling.](http://www.ncbi.nlm.nih.gov/pubmed/21069716) - Arnautova YA, Abagyan RA, Totrov M. | Proteins. 2011 - [Ligand binding site superposition and comparison based on Atomic Property Fields: identification of distant homologues, convergent evolution and PDB-wide clustering of binding sites.](http://www.ncbi.nlm.nih.gov/pubmed/21342566) - Totrov M. | BMC Bioinformatics. 2011 - [SimiCon: a web tool for protein-ligand model comparison through calculation of equivalent atomic contacts.](http://www.ncbi.nlm.nih.gov/pubmed/20871105) - Rueda M, Katritch V, Raush E, Abagyan R. | Bioinformatics. 2010 - [Spatial chemical distance based on atomic property fields.](http://www.ncbi.nlm.nih.gov/pubmed/20229197) - Grigoryan AV, Kufareva I, Totrov M, Abagyan RA. | J Comput Aided Mol Des. 2010 - [GPCR 3D homology models for ligand screening: lessons learned from blind predictions of adenosine A2a receptor complex.](http://www.ncbi.nlm.nih.gov/pubmed/20063437) - Katritch V, Rueda M, Lam PC, Yeager M, Abagyan R. | Proteins. 2010 2010 - [Recipes for the selection of experimental protein conformations for virtual screening.](http://www.ncbi.nlm.nih.gov/pubmed/20000587) - Rueda M, Bottegoni G, Abagyan R. | J Chem Inf Model. 2010 2010 - [SGC--structural biology and human health: a new approach to publishing structural biology results.](http://www.ncbi.nlm.nih.gov/pubmed/19847312) - Lee WH, Atienza-Herrero J, Abagyan R, Marsden BD. | PLoS One. 2009 - [A new method for publishing three-dimensional content.](http://www.ncbi.nlm.nih.gov/pubmed/19841676) - Raush E, Totrov M, Marsden BD, Abagyan R. | PLoS One. 2009 - [The flexible pocketome engine for structural chemogenomics.](http://www.ncbi.nlm.nih.gov/pubmed/19727619) - Abagyan R, Kufareva I. | Methods Mol Biol. 2009 - [Consistent improvement of cross-docking results using binding site ensembles generated with elastic network normal modes.](http://www.ncbi.nlm.nih.gov/pubmed/19434904) - Rueda M, Bottegoni G, Abagyan R. | J Chem Inf Model. 2009 - [Four-dimensional docking: a fast and accurate account of discrete receptor flexibility in ligand docking.](http://www.ncbi.nlm.nih.gov/pubmed/19090659) - Bottegoni G, Kufareva I, Totrov M, Abagyan R. | J Med Chem. 2009 2009 - [Type-II kinase inhibitor docking, screening, and profiling using modified structures of active kinase states.](http://www.ncbi.nlm.nih.gov/pubmed/19053777) - Kufareva I, Abagyan R. | J Med Chem. 2008 - [Flexible ligand docking to multiple receptor conformations: a practical alternative.](http://www.ncbi.nlm.nih.gov/pubmed/18302984) - Totrov M, Abagyan R. | Curr Opin Struct Biol. 2008 - [A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE).](http://www.ncbi.nlm.nih.gov/pubmed/18273556) - Bottegoni G, Kufareva I, Totrov M, Abagyan R. | J Comput Aided Mol Des. 2008 - [Atomic property fields: generalized 3D pharmacophoric potential for automated ligand superposition, pharmacophore elucidation and 3D QSAR.](http://www.ncbi.nlm.nih.gov/pubmed/18069986) - Totrov M. | Chem Biol Drug Des. 2008 - [PIER: protein interface recognition for structural proteomics.](http://www.ncbi.nlm.nih.gov/pubmed/17299750) - Kufareva I, Budagyan L, Raush E, Totrov M, Abagyan | R. Proteins. 2007 - [Disseminating structural genomics data to the public: from a data dump to an animated story.](https://pubmed.ncbi.nlm.nih.gov/16406633/) - Abagyan R, Lee WH, Raush E, Budagyan L, Totrov M, Sundstrom M, Marsden BD. | Trends Biochem Sci. 2006 - [Pocketome via comprehensive identification and classification of ligand binding envelopes.](https://pubmed.ncbi.nlm.nih.gov/15757999/) - An J, Totrov M, Abagyan R. | Mol Cell Proteomics. 2005 - [REVCOM: a robust Bayesian method for evolutionary rate estimation.](https://pubmed.ncbi.nlm.nih.gov/15749694/) - Bordner AJ, Abagyan R. | Bioinformatics. 2005 - [Optimal docking area: a new method for predicting protein-protein interaction sites.](https://pubmed.ncbi.nlm.nih.gov/15495260/) - Fernandez-Recio J, Totrov M, Skorodumov C, Abagyan R. | Proteins. 2005 - [Comprehensive identification of druggable" protein ligand binding sites."](https://pubmed.ncbi.nlm.nih.gov/15706489/) - An J, Totrov M, Abagyan R. | Genome Inform. 2004 - [ICFF: a new method to incorporate implicit flexibility into an internal coordinate force field.](https://pubmed.ncbi.nlm.nih.gov/12497604/) - Katritch V, Totrov M, Abagyan R. | J Comput Chem. 2003 - [High-throughput docking for lead generation.](https://pubmed.ncbi.nlm.nih.gov/11470599/) - Abagyan R, Totrov M. | Curr Opin Chem Biol. 2001 - [Rapid boundary element solvation electrostatics calculations in folding simulations: successful folding of a 23-residue peptide.](https://pubmed.ncbi.nlm.nih.gov/11455546/) - Totrov M, Abagyan R. | Biopolymers. 2001 - [Derivation of Sensitive Discrimination Potential for Virtual Ligand Screening](https://dl.acm.org/doi/10.1145/299432.299509) - Totrov, M.M., and Abagyan R.A. | Proceedings of the Third Annual Intl. Conf. on Comp. Mol. Bio. 312-320 1999 - [Prediction of the binding energy for small molecules, peptides and proteins.](https://pubmed.ncbi.nlm.nih.gov/10398408/) - Schapira M, Totrov M, Abagyan R. | J Mol Recognit. 1999 - [Do aligned sequences share the same fold?](https://pubmed.ncbi.nlm.nih.gov/9367768/) - Abagyan RA, Batalov S. | J Mol Biol. 1997 - [Contact area difference (CAD): a robust measure to evaluate accuracy of protein models](https://pubmed.ncbi.nlm.nih.gov/9171291/) - Abagyan RA, Totrov MM. | J Mol Biol. 1997 - [Flexible protein-ligand docking by global energy optimization in internal coordinates.](https://pubmed.ncbi.nlm.nih.gov/9485515/) - Totrov M, Abagyan R. | Proteins. 1997 - [Homology modeling with internal coordinate mechanics: deformation zone mapping and improvements of models via conformational search.](https://pubmed.ncbi.nlm.nih.gov/9485492/) - Abagyan R, Batalov S, Cardozo T, Totrov M, Webber J, Zhou Y. Proteins. 1997 - [Molecular docking programs successfully predict the binding of a beta-lactamase inhibitory protein to TEM-1 beta-lactamase.](https://pubmed.ncbi.nlm.nih.gov/8605624/) - Strynadka NC, Eisenstein M, Katchalski-Katzir E, Shoichet BK, Kuntz ID, Abagyan R, Totrov M, Janin J, Cherfils J, Zimmerman F, Olson A, Duncan B, Rao M, Jackson R, Sternberg M, James MN. | Nat Struct Biol. 1996 - [The contour-buildup algorithm to calculate the analytical molecular surface.](https://pubmed.ncbi.nlm.nih.gov/8742735/) - Totrov M, Abagyan R. | J Struct Biol. 1996 - [Homology modeling by the ICM method.](https://pubmed.ncbi.nlm.nih.gov/8710833/) - Cardozo T, Totrov M, Abagyan R. | Proteins. 1995 - [Biased probability Monte Carlo conformational searches and electrostatic calculations for peptides and proteins.](https://pubmed.ncbi.nlm.nih.gov/8289329/) - Abagyan R, Totrov M. | J Mol Biol. 1994 - [ICM - a new method for protein modelling and design. Applications to docking and structure prediction from the distorted native conformation.](https://onlinelibrary.wiley.com/doi/10.1002/jcc.540150503) - Abagyan R, Totrov M. , Kuznetsov D | J Comp Chem. 1994 - [Le rôle de la régulation dans la fiabilité des casinos en ligne sans wager en Europe](https://www.adventinformatics.com/le-role-de-la-regulation-dans-la-fiabilite-des-casinos-en-ligne-sans-wager-en-europe/) - Depuis l’émergence des jeux d’argent en ligne, la fiabilité des casinos a été un enjeu central pour protéger les joueurs et garantir un marché transparent. En particulier, les casinos en ligne sans wager, qui proposent des bonus sans obligation de mise, suscitent un intérêt croissant en Europe. 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Chemaxon is a world leader in providing chemoinformatic solution to global pharma and research institutes. Chemaxon specialises in providing softwares for chemical drawing, chemical data management, property prediction, Markush handling, chemical compliance and much more - [SAR analysis using Molsoft tools](https://www.adventinformatics.com/sar-analysis/) - SAR (Structure- Activity Relationship) Analysis SAR (Structure- Activity Relationship) is a critical part of drug discovery and is useful in multiple stages during the process of drug discovery. SAR analysis is used for primary screening and well as lead optimization later on in the drug discovery pipeline. SAR Analysis involves various features that aid in - [Molsoft India Users Group Meeting 2024](https://www.adventinformatics.com/mlsugm/) - Event Details Our user base for Molsoft tools is rapidly increasing and it is about time to have the first user group meeting in India. This will be the first ever Molsoft User Group Meeting outside the US. This in-person, invite only meeting will bring together users and non-users for an informative discussion on Molsoft - [#9006](https://www.adventinformatics.com/9006-2/) - [Lunch and Learn India 2024](https://www.adventinformatics.com/lunch-and-learn-india-2024/) - Lunch and Learn India 2024 Accelerate Your Research with Industry Leading Solutions Bangalore - May 28, 2024 Hyderabad - May 29, 2024 Ahmedabad - May 30, 2024 What is Lunch and Learn India Join our Lunch and Learn India events with presentations and Chemaxon product demos in May. In a free, 3-hour live event, we - [Hands-on workshop in NIRMA UNIVERSITY](https://www.adventinformatics.com/workshop-nirma/) - “Hands-on Workshop on Molecular Modeling using Molsoft’s ICM tools at NIRMA University” We are organizing a hands-on workshop in collaboration with Department of Pharmaceutical Chemistry, Institute of Pharmacy, Nirma University in association with the Centre for Continuing Education (CCE) on 17th February, 2024. Advent Informatics will showcase the state-of-the-art technologies available with MolSoft‘s ICM Software - [ICM Ligand Editor - intuitive graphical interface for ligand optimization and drug design by Molsoft](https://www.adventinformatics.com/icm-ligand-editor/) - ICM Ligand Editor – intuitive graphical interface for ligand optimization and drug design by Molsoft The ICM Ligand Editor is a user-friendly graphical interface designed for optimizing ligands and facilitating drug design. This editor was developed in collaboration with medicinal chemists from Novartis, with a focus on ensuring both ease of use and precise ligand - [Press Release - Think Molecular to leverage Molsoft's ICM Pro for Molecular Modeling services](https://www.adventinformatics.com/press-release2/) - Press Release - Think Molecular continues to leverage Molsoft's ICM for Molecular Modeling services 22nd January 2024, Pune/ Bengaluru: We are excited to announce that thinkMolecular technologies, a molecular simulations company in the field of new drug discovery partnering with biotech and pharma companies to further drug discovery, has extended their subscription to Molsoft's ICM - [New Identity. Same Philosophy - Customer First](https://www.adventinformatics.com/rebranding/) - Introducing our new logo. We not only want to understand our customer’s pain areas but also want to become a one-stop destination for their solutions. 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Read on to know how ICM has outperformed others. - [Successful Hypothesis and Synthesis tracking with Chemaxon's Design Hub](https://www.adventinformatics.com/successful-hypothesis-and-synthesis-tracking-with-chemaxons-design-hub/) - In this webinar, Dora Barna, Chemaxon's Principal Application Scientist presented how a hypothesis and synthesis management platform facilitates data-driven decision-making and increases the efficiency of drug discovery project execution. - [Free Academic/Startup License for COVID-19 Research](https://www.adventinformatics.com/free-academic-startup-license-for-covid-19-research/) - Free Academic/Startup License for COVID-19 Research ( application Deadline: June 15th) These are difficult times and the world is looking up to us ( the drug-discovery community) to find a solution for the pandemic. 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KeyModule develops software that is focussed on Optical Structure Recognition (OSR), de novo structure-based ligand design, and fragment-based drug design. CLiDE is - [ChemAxon - Chemoinformatics solutions](https://www.adventinformatics.com/portfolio/chemaxon-about/) - ChemAxon ChemAxon is a software development company focusing on software solutions and services to enhance drug discovery with chemical & biological intelligence. Headquartered in Budapest, Hungary it was founded in 1998 and currently, ChemAxon has offices in the US, Hungary and the Checz Republic. It has more than 170 employees, the majority of whom are - [The Edge Software Consultancy Ltd](https://www.adventinformatics.com/portfolio/edge-consultancy/) - The Edge Software Consultancy Ltd. The pharmaceutical industry is facing a difficult challenge -how to improve the efficiency and productivity of research and development without stifling innovation. The Edge offers a unique combination of scientific knowledge and IT innovation. This allows our consultants to communicate effectively with scientific disciplines, translating their needs into requirements that empower - [Project Example 1 - Notebook](https://www.adventinformatics.com/portfolio/project-example-1-notebook/) - Project Example 1 – NotebookQuisque euismod placerat vehicula. Lorem ipsum dolor sit amet, consectetur adipiscing elit. Sed ultricies aliquet augue, id ullamcorper diam feugiat at. Curabitur tristique leo sed iaculis posuere. Praesent faucibus elementum justo sit amet dignissim. Cras non metus non nibh dignissim pretium sed in quam. Mauris feugiat fringilla augue, eu posuere lectus - [Project Example 1 - Paper Pouch](https://www.adventinformatics.com/portfolio/project-example-1-paper-pouch/) - Project Example 1 – Paper PouchQuisque euismod placerat vehicula. Lorem ipsum dolor sit amet, consectetur adipiscing elit. 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Maecenas id mi ac sapien ornare imperdiet. Nullam et faucibus urna, at bibendum ante. Donec dapibus nisi blandit augue malesuada. Etiam facilisis venenatis libero, ac fermentum dolor euismod in. Sed ut perspiciatis unde omnis iste natus error sit voluptatem accusantium - [Project Example 2 - Nature](https://www.adventinformatics.com/portfolio/project-example-2-nature/) - Project Example 2 – NatureAdditional Information Ut tempor lacinia purus, ac gravida tortor suscipit eget. Maecenas id mi ac sapien ornare imperdiet. Nullam et faucibus urna, at bibendum ante. Donec dapibus nisi blandit augue malesuada. Etiam facilisis venenatis libero, ac fermentum dolor euismod in. Sed ut perspiciatis unde omnis iste natus error sit voluptatem accusantium - [Project Example 2 - Business](https://www.adventinformatics.com/portfolio/project-example-2-business/) - Project Example 2 – BusinessAdditional Information Ut tempor lacinia purus, ac gravida tortor suscipit eget. Maecenas id mi ac sapien ornare imperdiet. Nullam et faucibus urna, at bibendum ante. Donec dapibus nisi blandit augue malesuada. Etiam facilisis venenatis libero, ac fermentum dolor euismod in. Sed ut perspiciatis unde omnis iste natus error sit voluptatem accusantium - [Project Example 3 - Illustrations](https://www.adventinformatics.com/portfolio/project-example-3-illustrations/) - Square image placeholder Project Details Nemo enim ipsam voluptatem quia voluptas sit aspernatur aut odit aut fugit, sed quia consequuntur magni dolores eos qui ratione voluptatem sequi nesciunt. Neque porro quisquam est, qui dolorem ipsum quia dolor sit amet, consectetur, adipisci velit. Client: ThemeForest Category: Branding, Naming Website: impreza.us-themes.com - [Project Example 3 - Business](https://www.adventinformatics.com/portfolio/project-example-3-business/) - Square image placeholder Project Details Nemo enim ipsam voluptatem quia voluptas sit aspernatur aut odit aut fugit, sed quia consequuntur magni dolores eos qui ratione voluptatem sequi nesciunt. Neque porro quisquam est, qui dolorem ipsum quia dolor sit amet, consectetur, adipisci velit. Client: ThemeForest Category: Branding, Naming Website: yoursite.com Our Task Sed ut perspiciatis unde - [Project Example 3 - Nature](https://www.adventinformatics.com/portfolio/project-example-3-nature/) - Square image placeholder Project Details Nemo enim ipsam voluptatem quia voluptas sit aspernatur aut odit aut fugit, sed quia consequuntur magni dolores eos qui ratione voluptatem sequi nesciunt. Neque porro quisquam est, qui dolorem ipsum quia dolor sit amet, consectetur, adipisci velit. 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Nunc volutpat odio sit amet, - [Custom Project Link openning in a new tab](https://www.adventinformatics.com/portfolio/custom-project-link-openning-in-a-new-tab/) - There is no content because "Custom Link" is set. ## Categories - [Uncategorized](https://www.adventinformatics.com/category/uncategorized/) - [News](https://www.adventinformatics.com/category/news/) - [Event](https://www.adventinformatics.com/category/event/) - [Knowledge Base](https://www.adventinformatics.com/category/knowledge-base/) - [Molsoft Methodologies](https://www.adventinformatics.com/category/molsofttech/) - [Molecular Modeling](https://www.adventinformatics.com/category/molecular-modeling/) - [Virtual Screening](https://www.adventinformatics.com/category/virtual-screening/) - [Homology Modeling](https://www.adventinformatics.com/category/homology-modeling/) - [Forex News](https://www.adventinformatics.com/category/forex-news/) ## Tags - [chemaxon](https://www.adventinformatics.com/tag/chemaxon/) - [design hub](https://www.adventinformatics.com/tag/design-hub/) - [test tag](https://www.adventinformatics.com/tag/test-tag/) - [2025](https://www.adventinformatics.com/tag/2025/) - [AI in Drug Discovery](https://www.adventinformatics.com/tag/ai-in-drug-discovery/) - [ChemPass SynSpace](https://www.adventinformatics.com/tag/chempass-synspace/) - [Generative Chemistry](https://www.adventinformatics.com/tag/generative-chemistry/) - [Reaction-Based Design](https://www.adventinformatics.com/tag/reaction-based-design/) - [Retrosynthesis](https://www.adventinformatics.com/tag/retrosynthesis/) - [Molecular Modeling](https://www.adventinformatics.com/tag/molecular-modeling/) - [Cheminformatics](https://www.adventinformatics.com/tag/cheminformatics/) - [Library Enumeration](https://www.adventinformatics.com/tag/library-enumeration/) - [Computer-Aided Drug Discovery](https://www.adventinformatics.com/tag/computer-aided-drug-discovery/) - [Advent informatics](https://www.adventinformatics.com/tag/advent-informatics/) - [Advent](https://www.adventinformatics.com/tag/advent/) - [Blogs](https://www.adventinformatics.com/tag/blogs/) - [AutoGrow Module](https://www.adventinformatics.com/tag/autogrow-module/) - [Synthetic Chemistry](https://www.adventinformatics.com/tag/synthetic-chemistry/) - [Protein–RNA interactions](https://www.adventinformatics.com/tag/protein-rna-interactions/) - [MolSoft ICM](https://www.adventinformatics.com/tag/molsoft-icm/) - [Electrostatic interactions](https://www.adventinformatics.com/tag/electrostatic-interactions/) - [Structure-based docking](https://www.adventinformatics.com/tag/structure-based-docking/) - [Drug discovery modeling](https://www.adventinformatics.com/tag/drug-discovery-modeling/) - [FFT-based docking](https://www.adventinformatics.com/tag/fft-based-docking/) - [Molecular docking](https://www.adventinformatics.com/tag/molecular-docking/) ## Portfolio Categories - [ChemAxon](https://www.adventinformatics.com/portfolio_category/chemaxon/) - [KeyModule](https://www.adventinformatics.com/portfolio_category/keymodule/) - [Edge](https://www.adventinformatics.com/portfolio_category/edge/) - [Mockups](https://www.adventinformatics.com/portfolio_category/mockups/) - [Photography](https://www.adventinformatics.com/portfolio_category/photography/) - [Video](https://www.adventinformatics.com/portfolio_category/video/) - [MolSoft](https://www.adventinformatics.com/portfolio_category/molsoft/)