LigBuilder 2: A practical de novo drug design approach

Yaxia Yuan, Jianfeng Pei, Luhua Lai

Research output: Contribution to journalArticlepeer-review

138 Scopus citations

Abstract

We have developed a new version (2.0) of the de novo drug design program LigBuilder. With LigBuilder 2.0, the synthesis accessibility of designed compounds can be analyzed, and a cavity detection procedure is implemented to detect the positions and shapes of the binding sites on the surface of a given protein structure and to quantitatively estimate drugability. Ligands are designed to best fit the detected cavities using a set of rules for evaluation. Drug-like and privileged fragments are used to construct the ligands with the aid of internal and external absorption, distribution, metabolism, excretion, and toxicity (ADME/T) and drug-like filters. (Figure presented).

Original languageEnglish (US)
Pages (from-to)1083-1091
Number of pages9
JournalJournal of Chemical Information and Modeling
Volume51
Issue number5
DOIs
StatePublished - May 23 2011
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences

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