Empirical scoring functions for structure-based virtual screening: Applications, critical aspects, and challenges

Frontiers in Pharmacology

Volumn 9, Issue SEP, 2018, Pages

  Guedes, Isabella A ^a   Pereira, Felipe S S ^a   Dardenne, Laurent E ^a  

^a LABORATÓRIO NACIONAL DE COMPUTAÇÃO CIENTÍFICA   (Brazil)

Author keywords

Binding affinity prediction; Machine learning; Molecular docking; Scoring function; Structure based drug design; Virtual screening

Indexed keywords

BINDING AFFINITY; DRUG DESIGN; ENTROPY; FILTRATION; LIBRARY; MOLECULAR DOCKING; PREDICTION; QUANTUM MECHANICS; REVIEW; SOLVENT EFFECT;

EID: 85055195275     PISSN: None     EISSN: 16639812     Source Type: Journal    
DOI: 10.3389/fphar.2018.01089     Document Type: Review

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