ISIDA - Platform for virtual screening based on fragment and pharmacophoric descriptors
ISIDA - Platform for virtual screening based on fragment and pharmacophoric descriptors
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DOI：
10.2174/157340908785747465
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发表时间：
2008-09-01
影响因子：
1.7
通讯作者：
Marcou, Gilles
中科院分区：
文献类型：
--
作者：
Varnek, Alexandre;Fourches, Denis;Marcou, Gilles
在本文中，我们说明了ISIDA（在硅设计和数据分析）软件的应用，以执行化合物和反应的大型数据库的虚拟筛选，并评估一些ADME/Tox性质。ISIDA代表了一个工具集合，允许用户存储、搜索和分析数据，在大型分子和反应数据库中执行相似性搜索，建立和验证QSAR模型，以及生成和筛选虚拟组合库。它使用自己的描述符（亚结构分子片段和模糊药效团三重）。通过组合不同的ISIDA模块，可以很容易地组织工作流。本文讨论了ISIDA应用的几个例子（有效的苯二氮卓类配体与FPT的相似性搜索，水溶性的QSAR建模，水生毒性，组织-空气分割系数，抗hiv活性，以及“Chimiotheque Nationale”数据库的筛选）。特别注意使用浓缩反应图方法挖掘反应数据库。
In this paper we illustrate the application of the ISIDA (In SIlico design and Data Analysis) software to perform virtual screening of large databases of compounds and reactions and to assess some ADME/Tox properties. ISIDA represents an ensemble of tools allowing users to store, search and analyze the data, to perform similarity searches in large databases of molecules and reactions, to build and validate QSAR models, and to generate and screen virtual combinatorial libraries. It uses its own descriptors (substructural molecular fragments and fuzzy pharmacophore triplets). Workflow can be easily organized by combining different ISIDA modules. Several examples of ISIDA applications (similarity search of potent benzodiazepine ligands with FPT, QSAR modeling of aqueous solubility, aquatic toxicity, tissue-air partition coefficients, anti-HIV activity, and screening of the "Chimiotheque Nationale" Database), are discussed. Particular attention is paid to mining reaction databases using Condensed Reaction Graphs approach.