Advances and applications of binding affinity prediction methods in drug discovery

Biotechnology Advances

Volumn 30, Issue 1, 2012, Pages 244-250

  Parenti, Marco Daniele ^a   Rastelli, Giulio ^a  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

BEAR; Binding affinity; Drug discovery; Free energy perturbation (FEP); Linear interaction energy (LIE); MM GBSA; MM PBSA; Scoring functions; Virtual screening

Indexed keywords

BEAR; BINDING AFFINITIES; DRUG DISCOVERY; FREE ENERGY PERTURBATION (FEP); INTERACTION ENERGIES; MM-GBSA; MM-PBSA; SCORING FUNCTIONS; VIRTUAL SCREENING;

DESIGN; FORECASTING; FREE ENERGY;

BINDING ENERGY;

LIGAND; PROTEIN;

BIOTECHNOLOGY; CHEMICAL BINDING; DRUG DEVELOPMENT; INNOVATION; NUMERICAL METHOD; PHARMACEUTICAL INDUSTRY; PREDICTION; PRODUCTION COST; RESEARCH AND DEVELOPMENT;

BIOLOGICAL MODEL; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; DRUG DESIGN; METABOLISM; METHODOLOGY; PROTEIN BINDING; REVIEW; STATISTICAL MODEL;

COMPUTATIONAL BIOLOGY; DRUG DESIGN; LIGANDS; MODELS, BIOLOGICAL; MODELS, MOLECULAR; MODELS, STATISTICAL; PROTEIN BINDING; PROTEINS;

EID: 84855745383     PISSN: 07349750     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.biotechadv.2011.08.003     Document Type: Review

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