sc-PDB: a database for identifying variations and multiplicity of 'druggable' binding sites in proteins
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sc-PDB: an annotated database of druggable binding sites from the Protein Data Bank
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Recovering the true targets of specific ligands by virtual screening of the protein data bank
Paul, N.;Kellenberger, E.;Bret, G.;Muller, P. and Rognan, D. Proteins 2004, 54, 671-80
Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands?
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Pharmacophore modeling, virtual screening and molecular docking of ATPase inhibitors of HSP
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Predicting target-ligand interactions using protein ligand-binding site and ligand substruc
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Three-Dimensional Biologically Relevant Spectrum (BRS-3D): Shape Similarity Profile Based o
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Hu B, Kuang ZK, Feng SY, Wang D, He SB, Kong DX. Molecules 2016, 21, E1554
Predicting subtype selectivity of dopamine receptor ligands with three-dimensional biologically relevant spectrum.
Kuang ZK, Feng SY, Hu B, Wang D, He SB, Kong DX Chem Biol Drug Des 2016, 88, 859-872
Identification of gefitinib off-targets using a structure-based systems biology approach; their validation with reverse docking and retrospective data mining
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Docking pose selection by interaction pattern graph similarity: application to the D3R grand challenge 2015.
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Simple Ligand-Receptor Interaction Descriptor (SILIRID) for alignment-free binding site comparison
Chupakhin, V.;Marcou, G.;Gaspar, H. and Varnek, A. Comput Struct Biotechnol J 2014, 10, 33-7
GlamDock: development and validation of a new docking tool on several thousand protein-ligand complexes
Tietze, S. and Apostolakis, J. J Chem Inf Model 2007, 47, 1657-72
Bioisosteric search
sc-PDB-Frag: a database of protein-ligand interaction patterns for Bioisosteric replacements
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Active sites comparison
Protein pocket and ligand shape comparison and its application in virtual screening
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Analyzing the topology of active sites: on the prediction of pockets and subpockets
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Ranking targets in structure-based virtual screening of three-dimensional protein libraries: methods and problems
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