Using spherical harmonic surface property representations to help choose the "right" query for “difficult” ligand-based virtual screening targets
نویسندگان
چکیده
The authors thank OpenEye Scientific Software Inc., ChemAxon, and Cepos Insilico Ltd. for providing Academic Licences for ROCS, JChem, and PARASURF, respectively. This work is funded by the Agence Nationale de la Recherche, grant reference ANR-08-CEXC-017-01. VIPN is grateful for a Marie Curie IEF Fellowship. A) The target structures were first superposed onto the crystallographic query using PARAFIT (based on shape only with expansion order set to 15).
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Using Consensus-Shape Clustering To Identify Promiscuous Ligands and Protein Targets and To Choose the Right Query for Shape-Based Virtual Screening
Ligand-based shape matching approaches have become established as important and popular virtual screening (VS) techniques. However, despite their relative success, many authors have discussed how best to choose the initial query compounds and which of their conformations should be used. Furthermore, it is increasingly the case that pharmaceutical companies have multiple ligands for a given targ...
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The authors thank OpenEye Scientific Software Inc., ChemAxon, and Cepos Insilico Ltd. for providing Academic Licences for ROCS, JChem, and PARASURF, respectively. This work is funded by the Agence Nationale de la Recherche, grant reference ANR-08-CEXC-017-01. VIPN is grateful for a Marie Curie IEF Fellowship. A) The target structures were first superposed onto the crystallographic query using P...
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