Web-based cheminformatics and molecular property prediction tools supporting drug design and development at novartis
Web-based cheminformatics and molecular property prediction tools supporting drug design and development at novartis
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DOI：
10.1080/10629360310001673917
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发表时间：
2003-10-01
影响因子：
3
通讯作者：
Selzer, P
中科院分区：
文献类型：
--
作者：
Ertl, P;Mühlbacher, J;Selzer, P
基于Web的工具为处理化学信息提供了许多优势，最著名的是易用性和高度交互性。因此，越来越多的制药公司正在使用Web技术直接向化学家的桌子提供复杂的分子加工工具，以协助他们设计和开发新药。在本文中，介绍了基于Web的化学信息形式系统在诺华开发的，目前介绍了超过数千位用户使用的化学信息信息。该系统允许各种分子建模和分子处理任务，包括计算分子和取代特性，基于属性的虚拟筛选，分子的可视化，生物酶设计，多样性分析以及组合化学的支持。描述了计算与药物设计相关的各种分子特性的方法，包括预测肠道吸收，血脑屏障渗透，排出和水溶性。还提供了有关使用的Web技术的信息。
Web-based tools offer many advantages for processing chemical information, most notably ease of use and high interactivity. Therefore more and more pharmaceutical companies are using web technology to deliver sophisticated molecular processing tools directly to the desks of their chemists, to assist them in the process of designing and developing new drugs. In this paper, the web-based cheminformatics system developed at Novartis and currently used by more than thousand users is described. The system allows various molecular modeling and molecular processing tasks, including the calculation of molecular and substituent properties, property-based virtual screening, visualization of molecules, bioisosteric design, diversity analysis, and support of combinatorial chemistry. The methodology to calculate various molecular properties relevant to drug design is described, including the prediction of intestinal absorption, blood-brain barrier penetration, efflux, and water solubility. Information about the web technology used is also provided.