GPCR 3D homology models for ligand screening: lessons learned from blind predictions of adenosine A2a receptor complex.

Spatial chemical distance based on atomic property fields.

SimiCon: a web tool for protein-ligand model comparison through calculation of equivalent atomic contacts.

Ligand binding site superposition and comparison based on Atomic Property Fields: identification of distant homologues, convergent evolution and PDB-wide clustering of binding sites.

Development of a new physics-based internal coordinate mechanics force field and its application to protein loop modeling.

Interactive JIMD articles using the iSee concept: turning a new page on structural biology data.

Systematic exploitation of multiple receptor conformations for virtual ligand screening.

Status of GPCR modeling and docking as reflected by community-wide GPCR Dock 2010 assessment.

GPCR agonist binding revealed by modeling and crystallography.

Pocketome: an encyclopedia of small-molecule binding sites in 4D.