Task-Specific Scoring Functions for Predicting Ligand Binding Poses and Affinity and for Screening Enrichment

Journal of Chemical Information and Modeling

Volumn 58, Issue 1, 2018, Pages 119-133

  Ashtawy, Hossam M ^a   Mahapatra, Nihar R ^a  

^a Michigan State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPLEX NETWORKS; COMPLEXATION; COST EFFECTIVENESS; DECISION TREES; DEEP NEURAL NETWORKS; DIAGNOSIS; FORECASTING; FORESTRY; MOLECULAR MODELING; NEURAL NETWORKS; PROTEINS;

BINDING CONFORMATIONS; BOOSTED DECISION TREES; COMPUTER-AIDED DRUG DISCOVERY; LIGAND CONFORMATIONS; PREDICTION PROBLEM; PREDICTIVE ACCURACY; PROTEIN-LIGAND COMPLEXES; SCREENING PERFORMANCE;

LIGANDS;

LIGAND; PROTEIN; PROTEIN BINDING;

ARTIFICIAL NEURAL NETWORK; CHEMICAL MODEL; CHEMISTRY; DRUG DEVELOPMENT; MACHINE LEARNING; MARKOV CHAIN; MOLECULAR DOCKING; PROTEIN DATABASE;

DATABASES, PROTEIN; DRUG DISCOVERY; LIGANDS; MACHINE LEARNING; MODELS, CHEMICAL; MOLECULAR DOCKING SIMULATION; NEURAL NETWORKS (COMPUTER); PROTEIN BINDING; PROTEINS; STOCHASTIC PROCESSES;

EID: 85040924553     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.7b00309     Document Type: Article

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