Is Ring breaking feasible in relative binding free energy calculations?

Journal of Chemical Information and Modeling

Volumn 55, Issue 4, 2015, Pages 727-735

  Liu, Shuai ^a   Wang, Lingle ^b   Mobley, David L ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ERRORS; FREE ENERGY; LEAD COMPOUNDS;

BINDING FREE ENERGY; DRUG DISCOVERY; LEAD OPTIMIZATION; MOLECULAR SIMULATIONS; RELATIVE BINDING; RING SYSTEMS;

BINDING ENERGY;

IBUPROFEN; SERUM ALBUMIN;

CHEMISTRY; FEASIBILITY STUDY; HUMAN; METABOLISM; MOLECULAR DYNAMICS; THERMODYNAMICS;

FEASIBILITY STUDIES; HUMANS; IBUPROFEN; MOLECULAR DYNAMICS SIMULATION; SERUM ALBUMIN; THERMODYNAMICS;

EID: 84928661216     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.5b00057     Document Type: Article

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