Applications of free energy derivatives to analog design

Yuan Ping Pang, Peter A. Kollman

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

Free energy derivatives, which were first used to analyze the sensitivity and the convergence of free energy calculations, have recently been proposed for use in analog design. In this article, we review the published applications of free energy derivatives to analog design, discuss the possible reasons for the success and failure of such applications, and describe our recent study on an alternative use of free energy derivatives in analog design. It is too early to definitively evaluate the usefulness of the free energy derivative method to yield valuable insights into analog design. Our recent study suggests that free energy derivatives hold promise in evaluating possible different binding sites for a given ligand and suggesting the sites of a ligand that are not suitable for further structural modifications.

Original languageEnglish (US)
Pages (from-to)106-122
Number of pages17
JournalPerspectives in Drug Discovery and Design
Volume3
Issue number1
DOIs
StatePublished - Dec 1 1995

ASJC Scopus subject areas

  • Pharmacology
  • Drug Discovery
  • Organic Chemistry

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