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Frog2:小分子高效 3D 构象集合生成器。

Frog2: Efficient 3D conformation ensemble generator for small compounds.

机构信息

MTi, INSERM UMR-S973, Université Paris Diderot-Paris 7, Bat. Lamarck case 7113, 35 rue H. Brion, F75205, Paris, France.

出版信息

Nucleic Acids Res. 2010 Jul;38(Web Server issue):W622-7. doi: 10.1093/nar/gkq325. Epub 2010 May 5.

Abstract

Frog is a web tool dedicated to small compound 3D generation. Here we present the new version, Frog2, which allows the generation of conformation ensembles of small molecules starting from either 1D, 2D or 3D description of the compounds. From a compound description in one of the SMILES, SDF or mol2 formats, the server will return an ensemble of diverse conformers generated using a two stage Monte Carlo approach in the dihedral space. When starting from 1D or 2D description of compounds, Frog2 is capable to detect the sites of ambiguous stereoisomery, and thus to sample different stereoisomers. Frog2 also embeds new energy minimization and ring generation facilities that solve the problem of some missing cycle structures in the Frog1 ring library. Finally, the optimized generator of conformation ensembles in Frog2 results in a gain of computational time permitting Frog2 to be up to 20 times faster that Frog1, while producing satisfactory conformations in terms of structural quality and conformational diversity. The high speed and the good quality of generated conformational ensembles makes it possible the treatment of larger compound collections using Frog2. The server and documentation are freely available at http://bioserv.rpbs.univ-paris-diderot.fr/Frog2.

摘要

Frog 是一款专注于小分子 3D 结构生成的网络工具。我们在此呈现新版 Frog2,它可以基于化合物的一维、二维或三维描述来生成小分子的构象集合。从 SMILES、SDF 或 mol2 格式的化合物描述中,服务器将使用二面角空间中的两阶段 Monte Carlo 方法返回生成的多种构象的集合。当从化合物的一维或二维描述开始时,Frog2 能够检测到立体异构体的位置,从而可以对不同的立体异构体进行采样。Frog2 还嵌入了新的能量最小化和环生成功能,解决了 Frog1 环库中一些缺失的环结构问题。最后,Frog2 中构象集合的优化生成器节省了计算时间,使得 Frog2 的速度比 Frog1 快 20 倍,同时在结构质量和构象多样性方面生成令人满意的构象。生成构象集合的高速和高质量使得使用 Frog2 处理更大的化合物集成为可能。服务器和文档可免费在 http://bioserv.rpbs.univ-paris-diderot.fr/Frog2 上获取。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9edf/2896087/eac2af477f32/gkq325f1.jpg

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