Artificial Neural Networks for efficient clustering of conformational ensembles and their potential for medicinal chemistry

Current Topics in Medicinal Chemistry

Volumn 13, Issue 5, 2013, Pages 642-651

  Pandini, Alessandro ^a   Fraccalvieri, Domenico ^b   Bonati, Laura ^b  

^a KING'S COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

Artificial neural networks; Drug design; Molecular docking; Molecular dynamics; Protein conformational ensembles; Self organising maps

Indexed keywords

ALGORITHM; ALLOSTERISM; ARTIFICIAL NEURAL NETWORK; BINDING AFFINITY; CLUSTER ANALYSIS; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; DATA MINING; DRUG DESIGN; ENZYME ACTIVITY; GEOMETRY; KINETICS; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; PROTEIN LOCALIZATION; PROTEIN PROTEIN INTERACTION; REVIEW; X RAY;

ALGORITHMS; CHEMISTRY, PHARMACEUTICAL; CLUSTER ANALYSIS; MOLECULAR DYNAMICS SIMULATION; NEURAL NETWORKS (COMPUTER); PROTEIN CONFORMATION; PROTEINS;

EID: 84878556099     PISSN: 15680266     EISSN: 18734294     Source Type: Journal    
DOI: 10.2174/1568026611313050007     Document Type: Review

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