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J Chem Inf Model. 2011 May 23;51(5):1083-91. doi: 10.1021/ci100350u. Epub 2011 May 3.

LigBuilder 2: a practical de novo drug design approach.

Author information

1
BNLMS, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, College of Chemistry and Molecular Engineering, Peking University , Beijing 100871, China.

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.

PMID:
21513346
DOI:
10.1021/ci100350u
[Indexed for MEDLINE]

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