Structure-Based Design Pharmacophore Discovery Protein & Antibody Modeling Molecular Modeling & Simulations Cheminformatics & (HTS) QSAR Medicinal Chemistry Applications Methods Development & Deployment

Major New Applications in MOE 2009.10

Major New Features in PSILO 2010.02

User Group Meeting 2010

European User Group Meeting October 18 - 21, 2010 Cambridge, UK

Journal Articles

Pocket Similarity: Are α Carbons Enough? H. J. Feldman and P. Labute A novel method for measuring protein pocket similarity was devised, using only the α carbon positions of the pocket residues. J. Chem. Inf. Model., 2010, 50 (8), pp 1466-1475

LowModeMD—Implicit Low-Mode Velocity Filtering Applied to Conformational Search of Macrocycles and Protein Loops P. Labute We present a method for conformational search of complex molecular systems such as macrocycles and protein loops. J. Chem. Inf. Model., 2010, 50 (5), pp 792-800

2D Depiction of Fragment Hierarchies A. M. Clark A method for depicting and presenting fragment hierarchies of molecules, showing common structural features with uniform 2D depiction motifs. J. Chem. Inf. Model., 2010, 50 (1), pp 37-46

Detection and Assignment of Common Scaffolds in Project Databases of Lead Molecules A. M. Clark and P. Labute The underlying algorithms for the Structure-Activity Report are now available in the scientific literature: J. Med. Chem., 2009, 52 (2), pp 469–483