In Silico Prediction of Ligand Binding Energies in Multiple Therapeutic Targets and Diverse Ligand Sets - A Case Study on BACE1, TYK2, HSP90, and PERK Proteins

Journal of Physical Chemistry B

Volumn 121, Issue 34, 2017, Pages 8142-8148

  Frush, Elizabeth Hatcher ^a   Sekharan, Sivakumar ^a   Keinan, Shahar ^a  

^a Cloud Pharmaceuticals Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINS; FREE ENERGY; LIGANDS; PROTEINS;

BINDING AFFINITIES; BINDING FREE ENERGY; COMPUTATIONAL TIME; INTERACTION ENERGIES; LIGAND-PROTEIN COMPLEXES; PARAMETRIZATIONS; THERAPEUTIC PROTEIN; THERAPEUTIC TARGETS;

BINDING ENERGY;

HEAT SHOCK PROTEIN 90; LIGAND; PERK KINASE; PROTEIN BINDING; PROTEIN KINASE R; PROTEIN KINASE TYK2; SECRETASE;

BINDING SITE; CHEMISTRY; DRUG DESIGN; METABOLISM; MOLECULAR MODEL; QUANTUM THEORY; THERMODYNAMICS;

AMYLOID PRECURSOR PROTEIN SECRETASES; BINDING SITES; DRUG DESIGN; EIF-2 KINASE; HSP90 HEAT-SHOCK PROTEINS; LIGANDS; MODELS, MOLECULAR; PROTEIN BINDING; QUANTUM THEORY; THERMODYNAMICS; TYK2 KINASE;

EID: 85028647096     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.7b07224     Document Type: Article

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