Molecular simulations for the evaluation of binding free energies in lead optimization

Drug Development Research

Volumn 72, Issue 1, 2011, Pages 36-44

  Noy, Efrat ^a   Senderowitz, Hanoch ^a  

^a BAR ILAN UNIVERSITY   (Israel)

Author keywords

Binding free energy; Computer aided drug design; Lead optimization; Molecular simulations; Off targets

Indexed keywords

LEAD;

BINDING AFFINITY; COMPUTER AIDED DESIGN; COMPUTER SIMULATION; DRUG DESIGN; EXPERIMENTAL MODEL; FREE ENERGY PERTURBATION; LINEAR INTERACTION ENERGY; MOLECULAR MECHANICS; POISSON BOLTZMANN SURFACE AREA; REVIEW; THERMODYNAMICS;

EID: 79951775858     PISSN: 02724391     EISSN: 10982299     Source Type: Journal    
DOI: 10.1002/ddr.20400     Document Type: Review

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