Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity prediction

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 5, 2012, Pages 617-633

  Sulea, Traian ^a   Hogues, Hervé ^a   Purisima, Enrico O ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

Binding affinity prediction; Docking; FiSH; SIE; Solvated interaction energy; Virtual screening

Indexed keywords

BINDERS; BINDING ENERGY; CONTINUUM MECHANICS; FISH; SOLVATION;

BINDING AFFINITIES; BINDING AFFINITY PREDICTION; DOCKING; FIRST SHELL OF HYDRATION; INTERACTION ENERGIES; SOLVATED INTERACTION ENERGY; SOLVATION MODELS; VIRTUAL SCREENING;

FORECASTING;

TRYPSIN; WATER;

BINDING AFFINITY; COMPLEX FORMATION; COMPUTER PROGRAM; CONFERENCE PAPER; ENERGY; HYDRATION; MOLECULAR DOCKING; MOLECULAR INTERACTION; PHYSICS; PREDICTION; PRIORITY JOURNAL; PROSPECTIVE STUDY; RECEIVER OPERATING CHARACTERISTIC; RELIABILITY; SCORING SYSTEM; SOLVATED INTERACTION ENERGY; SOLVATION; VIRTUAL REALITY;

EID: 84863100633     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9529-7     Document Type: Conference Paper

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