Protein pocket and ligand shape comparison and its application in virtual screening

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

sc-PDB: a database for identifying variations and multiplicity of 'druggable' binding sites in proteins

(2011) J. Meslamani et al.   BIOINFORMATICS

Combining Global and Local Measures for Structure-Based Druggability Predictions

(2011) Andrea Volkamer et al.   Journal of Chemical Information and Modeling

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Architectural Repertoire of Ligand-Binding Pockets on Protein Surfaces

(2010) Martin Weisel et al.   CHEMBIOCHEM

Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation

(2010) Cele Abad-Zapatero et al.   DRUG DISCOVERY TODAY

Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery

(2010) Stéphanie Pérot et al.   DRUG DISCOVERY TODAY

Analyzing the Topology of Active Sites: On the Prediction of Pockets and Subpockets

(2010) Andrea Volkamer et al.   Journal of Chemical Information and Modeling

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

(2010) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

Molecular Shape and Medicinal Chemistry: A Perspective

(2010) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY

ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential

(2009) Mikko J. Vainio et al.   Journal of Chemical Information and Modeling

Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy

(2009) Jason B. Cross et al.   Journal of Chemical Information and Modeling

Investigation of Atomic Level Patterns in Protein—Small Ligand Interactions

(2009) Ke Chen et al.   PLoS One

On the diversity of physicochemical environments experienced by identical ligands in binding pockets of unrelated proteins

(2009) Abdullah Kahraman et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

The importance of discerning shape in molecular pharmacology

(2009) Sandhya Kortagere et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Ligand Binding Efficiency: Trends, Physical Basis, and Implications

(2008) Charles H. Reynolds et al.   JOURNAL OF MEDICINAL CHEMISTRY

Cavities and Atomic Packing in Protein Structures and Interfaces

(2008) Shrihari Sonavane et al.   PLoS Computational Biology