Alchemical free energy methods for drug discovery: progress and challenges.

Abstract:

:Improved rational drug design methods are needed to lower the cost and increase the success rate of drug discovery and development. Alchemical binding free energy calculations, one potential tool for rational design, have progressed rapidly over the past decade, but still fall short of providing robust tools for pharmaceutical engineering. Recent studies, especially on model receptor systems, have clarified many of the challenges that must be overcome for robust predictions of binding affinity to be useful in rational design. In this review, inspired by a recent joint academic/industry meeting organized by the authors, we discuss these challenges and suggest a number of promising approaches for overcoming them.

journal_name

Curr Opin Struct Biol

authors

Chodera JD,Mobley DL,Shirts MR,Dixon RW,Branson K,Pande VS

doi

10.1016/j.sbi.2011.01.011

subject

Has Abstract

pub_date

2011-04-01 00:00:00

pages

150-60

issue

2

eissn

0959-440X

issn

1879-033X

pii

S0959-440X(11)00026-1

journal_volume

21

pub_type

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