Reranking docking poses using molecular simulations and approximate free energy methods

Journal of Chemical Information and Modeling

Volumn 54, Issue 8, 2014, Pages 2185-2189

  Lauro, G ^a   Ferruz, N ^b   Fulle, S ^c,f   Harvey, M J ^d   Finn, P W ^c,e   De Fabritiis, G ^b  

^a UNIVERSITY OF SALERNO   (Italy)

^b UNIVERSITAT POMPEU FABRA   (Spain)

^c INHIBOX LTD   (United Kingdom)

^d Barcelona Biomedical Research Park   (Spain)

^e UNIVERSITY OF BUCKINGHAM   (United Kingdom)

^f BioMed X Innovation Center   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS;

ACTIVE COMPOUNDS; ENERGY METHOD; LINEAR INTERACTION ENERGIES (LIE); MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; RE-RANKING; VIRTUAL SCREENING; WORK-FLOWS;

FREE ENERGY;

LIGAND; PROTEIN BINDING; TRYPSIN;

BINDING SITE; CHEMISTRY; COMPUTER INTERFACE; HIGH THROUGHPUT SCREENING; MOLECULAR DOCKING; RECEIVER OPERATING CHARACTERISTIC; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

BINDING SITES; CRYSTALLOGRAPHY, X-RAY; HIGH-THROUGHPUT SCREENING ASSAYS; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; ROC CURVE; THERMODYNAMICS; TRYPSIN; USER-COMPUTER INTERFACE;

EID: 84906545263     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500309a     Document Type: Article

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