Free energy calculations to estimate ligand-binding affinities in structure-based drug design

Current Pharmaceutical Design

Volumn 20, Issue 20, 2014, Pages 3323-3337

  Reddy, M Rami ^a,b,c   Reddy, C Ravikumar ^b   Rathore, R S ^b,c   Erion, Mark D ^d   Aparoy, P ^e   Reddy, R Nageswara ^b   Reddanna, P ^c  

^a RR Labs Inc   (United States)

^b Rational Labs (P) Limited   (India)

^c UNIVERSITY OF HYDERABAD   (India)

^d MERCK RESEARCH LABORATORIES   (United States)

^e CENTRAL UNIVERSITY OF HIMACHAL PRADESH   (India)

Author keywords

FBPase; Free energy calculations; Free energy perturbation; Ligand binding affinity; QM MM FEP; Structure based drug design

Indexed keywords

DIHYDROFOLATE REDUCTASE; ESTERASE INHIBITOR; FRUCTOSE BISPHOSPHATASE; GLUCOSE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; IMIDAZOLE DERIVATIVE; PROSTAGLANDIN SYNTHASE; RIBOSE; RNA DIRECTED DNA POLYMERASE; THERMOLYSIN; THYMIDYLATE SYNTHASE; TRYPSIN; LIGAND;

ARTICLE; BINDING AFFINITY; CALCULATION; CONCEPTUAL FRAMEWORK; CRYSTAL STRUCTURE; DRUG DESIGN; ENERGY; ENZYME INHIBITION; GLUCONEOGENESIS; HUMAN; LIGAND BINDING; LINEAR SYSTEM; MOLECULAR MECHANICS; POISSON DISTRIBUTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; QUANTUM MECHANICS; SURFACE PROPERTY; THERMODYNAMICS; VALIDATION PROCESS; BINDING SITE; QUANTUM THEORY;

BINDING SITES; DRUG DESIGN; LIGANDS; QUANTUM THEORY; THERMODYNAMICS;

EID: 84903713248     PISSN: 13816128     EISSN: 18734286     Source Type: Journal    
DOI: 10.2174/13816128113199990604     Document Type: Article

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