Interaction with specific HSP90 residues as a scoring function: validation in the D3R Grand Challenge 2015

Journal of Computer-Aided Molecular Design

Volumn 30, Issue 9, 2016, Pages 731-742

  Santos Martins, Diogo ^a  

^a UNIVERSITY OF PORTO   (Portugal)

Author keywords

Docking power; Drug Design Data Resource; Grand Challenge 2015; HSP90; Molecular docking; Virtual screening

Indexed keywords

BINDING ENERGY; MOLECULAR MODELING; MOLECULES; PHENOLS;

DATA RESOURCES; DESIGN DATA; DOCKING POWER; DRUG DESIGN; DRUG DESIGN DATA RESOURCE; GRAND CHALLENGE; GRAND CHALLENGE 2015; MOLECULAR DOCKING; POWER; VIRTUAL SCREENING;

SCAFFOLDS;

HEAT SHOCK PROTEIN 90; PYRIMIDINE DERIVATIVE; RESORCINOL; 2-AMINOPYRIMIDINE; LIGAND; PROTEIN BINDING; RESORCINOL DERIVATIVE;

ARTICLE; BINDING AFFINITY; BINDING SITE; MOLECULAR DOCKING; PREDICTION; PRIORITY JOURNAL; PROTEIN FUNCTION; PROTEIN INTERACTION; VALIDATION STUDY; WORKFLOW; CHEMICAL DATABASE; CHEMISTRY; DRUG DESIGN; HUMAN; KINETICS; THERMODYNAMICS;

BINDING SITES; DATABASES, CHEMICAL; DRUG DESIGN; HSP90 HEAT-SHOCK PROTEINS; HUMANS; KINETICS; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PYRIMIDINES; RESORCINOLS; THERMODYNAMICS;

EID: 84983535300     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-016-9943-y     Document Type: Article

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