mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets,Journal of Chemical Information and Modeling

当前位置： X-MOL 学术 › J. Chem. Inf. Model. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2018-05-17 00:00:00 , DOI: 10.1021/acs.jcim.8b00173
Andrew Dalke ₁ , Jérôme Hert ₂ , Christian Kramer ₂

Affiliation

Matched molecular pair analysis (MMPA) enables the automated and systematic compilation of medicinal chemistry rules from compound/property data sets. Here we present mmpdb, an open-source matched molecular pair (MMP) platform to create, compile, store, retrieve, and use MMP rules. mmpdb is suitable for the large data sets typically found in pharmaceutical and agrochemical companies and provides new algorithms for fragment canonicalization and stereochemistry handling. The platform is written in Python and based on the RDKit toolkit. It is freely available from https://github.com/rdkit/mmpdb.

中文翻译：

mmpdb：适用于大型多属性数据集的开源匹配分子对平台

匹配分子对分析（MMPA）可从化合物/属性数据集中自动，系统地编辑药物化学规则。在这里，我们介绍mmpdb，这是一个开放源代码的匹配分子对（MMP）平台，用于创建，编译，存储，检索和使用MMP规则。mmpdb适用于制药和农用化学公司中常见的大型数据集，并提供了片段标准化和立体化学处理的新算法。该平台是用Python编写的，并基于RDKit工具包。可从https://github.com/rdkit/mmpdb免费获得。

更新日期：2018-05-17

点击分享查看原文

点击收藏

公开下载

阅读更多本刊最新论文本刊介绍/投稿指南11