We are launching a special package to enable academicians to get access to global state-of-the-art chemoinformatics software.
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 in the domain of Chemoinformatics and chemistry.
Chemaxon in collaboration with Advent has crafted a special package for academic users in India which offers the faculty and students access to industry-standard software. These kinds of tools are present in almost every CRO, pharmaceutical company, and chemical company, so it is highly recommended that students learn these softwares as a part of their curriculum.
At Advent, it is our goal to make chemoinformatics more popular in India and hence we are providing a package that consists of the following functionalities:
- Chemical Editor
- Chemical database management
- Structure search
- Convert Name<>Structure effortlessly
- Predict Physio-chemical Properties in batch mode
- Standardize your dataset
- Characterize your molecules
- Filter your dataset
- Export in standard formats
We have put together the below-mentioned products from the Chemaxon portfolio to enable academicians to efficiently manage their research.
- Marvin Sketch
- Instant JChem Enterprise Or JChem for Office
- Calculator and Predictors ( available in Marvin Sketch and Instant JChem or JChem for Office)
- Standardizer ( available within Instsant JChem)
- Naming ( N2S) ( available in Marvin Sketch and Instant JChem or JChem for Office)
Some Product specific functionalities are mentioned below, Please click on the product name to view the details:
Marvin Sketch is a cross-platform chemical drawing tool on the desktop with built-in chemical intelligence. It helps you to draw, edit, publish, render, import and export your chemical structures. It offers:
Advanced Chemistry
Advanced Stereochemistry
Query Features
Calculations
Reaction handling
Structure validation
2D/3D Clean
Naming
Markush enumeration
Instant JChem (IJC) is an out-of-the-box tool that allows scientists to create, manage and analyze chemical structures and related non-chemical data. It serves as a desktop application that gives a convenient and straightforward approach to the analysis of chemical and biological data.
Why you need Instant JChem
Relational database management tool
Locally supported databases, easily managable schemas, trackable properties and simple sharing.
- Support a wide range of relational databases both locally (Derby is bundled) and remotely (Oracle, MySQL, PostgreSQL etc.)
- Data can be organized into projects, and shared with colleagues with different roles.
View and search your database
Customizable forms and tables, complex queries, easy export and visualization
- Search Data by Text and Numbers.
- Structure Search of all types.
- View data in Spreadsheet and form view.
- Import and export from/to SDF and multiple other data formats.
Visualization and data analysis
Highlighting data trends with a variety of charts, conditional formatting and data pivoting feature.
- Custom view using conditional formating.
- Display the values in four types of charts (histogram, scatterplot, radar chart and box plot)
- Use the data pivoting feature
JChem for Office integrates chemical structure handling, data analyzing, visualizing and reporting capabilities within the Microsoft Office environment.
Structures can be edited and also copy/pasted throughout Excel spreadsheets, Word documents, PowerPoint slides and even Outlook e-mails. The JChem add-on equips your Excel with robust chemistry handling.
Why you need JChem for Office
Use Embedded Marvin to Draw Structures
Users can either copy-paste structures from standalone MarvinSketch or use the embedded MarvinSketch to draw structures and Reactions to insert them into Nicrosoft Word, PowerPoint, Excel and Outlook. These structures can then be double clicked to edit them.
Create a local database in JChem for Excel
JChem for Excelprovides ultra fast loading or scrolling throughout virtually thousands of structure rows. Users can import SDF or mol files into Excel and do structure based search with JChem for Excel like Substructure search with hit-highlighting, duplicate search and other srtucture seach types.
Structure-Activity Relationship table generation
R-group decomposition generates either Markush tables providing input for virtual library generators; or Structure-Activity Relationship (SAR) tables that is used during the drug development phases. The resulting R-group table can further be characterized using with the Excel functions.
Virtual property predictions for tangible advancements : Chemaxon’s industry leading solution for property predictions offers a wide range of quick chemical calculations for multiple endpoints with outstanding accuracy. Some of the Property Predictions available are mentioned below:
Elemental Analysis
Provides fundamental molecular properties like MW, Atom Count, Formula, Molecular Composition, Mass Spectrum.
Protonation
Ionization has an essential impact on compound behavior in nearly all protic environments. The Protonation bundle includes Highly-accurate calculation of pKa with pH dependent distribution plot, Major Microspecies and Isoelectric Point calculation
Partitioning
Provides LogP values using scientifically sound methods, LogD (pH vs. logD) plot and HLB
NMR Predictor
The NMR Predictor is able to: Predict 13C and 1H NMR spectra for molecules composed of the most frequent elements (H, C, N, O, F, Cl, Br, I, P, S, Si, Se, B, Sn, Ge, Te and As)
Other Predictions
A lot of other predictions are available like Hydrogen Bond Donor/Acceptor (HBDA) count , 2D topological descriptors, 3D geometrical descriptors, Molecular surface calculations, 3D conformer generation, molecular dynamics, 3D Alignment, Different electron structural property calculations, Tautomer generation, Generate tetrahedral and double-bond stereoisomers and much more
Standardizer – canonicalizing chemical structures
Standardizer’s main purpose is to transform chemical structures into representations that obey certain chemical business rules to avoid inconsistencies in a chemical database.
There are 40 pre-defined standardizer actions available that cover among others the following issues:
- Adding or removing explicit Hydrogen atoms
- Neutralizing charged fragments or functional groups
- Removing certain fragments (like water and salt counterions)
- 2D cleaning and expanding abbreviated groups
Chemical Name and Structure Conversion
Convert a variety of chemical names into structures and vice-versa with this reliable tool.
Chemaxon offers a powerful naming engine that can convert chemical and biochemical structures and names into various formats bi-directionally. In addition to IUPAC and traditional name support, it recognizes common names and CAS Registry Numbers®, retrieved via public web services.
It references a local user customizable dictionary, a database or a web service to convert corporate IDs, or arbitrary texts to structures.
License Details
We are offering 25 user licenses for all the modules mentioned.
If you are an academician, please contact us to know more about the pricing and other details.
Please write to us at sales@adventinformatics.com or call us at +91 98330 50178.