A new method for in-silico drug screening and similarity search using molecular dynamics maximum volume overlap (MD-MVO) method

Journal of Molecular Graphics and Modelling

Volumn 27, Issue 5, 2009, Pages 628-636

  Fukunishi, Yoshifumi ^a,b   Nakamura, Haruki ^a,c  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b Pharmaceutical Innovation Value Chain   (Japan)

^c OSAKA UNIVERSITY   (Japan)

Author keywords

Docking score index method; Generalized ensemble method; Molecular alignment; Molecular dynamics simulation; Umbrella potential; Umbrella sampling

Indexed keywords

ALIGNMENT; DOCKING; FLOW INTERACTIONS; LIGANDS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR ORIENTATION; MOLECULES; QUANTUM CHEMISTRY; SYSTEMS ENGINEERING; VAN DER WAALS FORCES;

DOCKING SCORE INDEX METHOD; GENERALIZED ENSEMBLE METHOD; MOLECULAR ALIGNMENT; MOLECULAR DYNAMICS SIMULATION; UMBRELLA POTENTIAL; UMBRELLA SAMPLING;

DYNAMICS;

ARTICLE; COMPUTER MODEL; DRUG SCREENING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PRIORITY JOURNAL; PROTEIN STRUCTURE; SIMULATION;

COMPUTER SIMULATION; DRUG DESIGN; DRUG EVALUATION, PRECLINICAL; MODELS, CHEMICAL; MODELS, MOLECULAR; SMALL MOLECULE LIBRARIES;

EID: 57649195077     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2008.10.003     Document Type: Article

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