LiGen: A High Performance Workflow for Chemistry Driven de Novo Design
详细信息 查看全文
- 作者：Andrea R. Beccari ; Carlo Cavazzoni ; Claudia Beato ; Gabriele Costantino
- 刊名：Journal of Chemical Information and Modeling
- 出版年：2013
- 出版时间：June 24, 2013
- 年：2013
- 卷：53
- 期：6
- 页码：1518-1527
- 全文大小：560K
- 年卷期：v.53,no.6(June 24, 2013)
- ISSN：1549-960X
文摘
Tools for molecular de novo design are actively sought incorporating sets of chemical rules for fast and efficient identification of structurally new chemotypes endowed with a desired set of biological properties. In this paper, we present LiGen, a suite of programs which can be used sequentially or as stand-alone tools for specific purposes. In its standard application, LiGen modules are used to define input constraints, either structure-based, through active site identification, or ligand-based, through pharmacophore definition, to docking and to de novo generation. Alternatively, individual modules can be combined in a user-defined manner to generate project-centric workflows. Specific features of LiGen are the use of a pharmacophore-based docking procedure which allows flexible docking without conformer enumeration and accurate and flexible reactant mapping coupled with reactant tagging through substructure searching. The full description of LiGen functionalities is presented.