Ertl P, Mühlbacher J, Rohde B, Selzer P
Novartis Institute for Biomedical Research, WKL-125.14.20, CH-4002 Basel, Switzerland.
SAR QSAR Environ Res. 2003 Oct-Dec;14(5-6):321-8. doi: 10.1080/10629360310001673917.
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.
基于网络的工具在处理化学信息方面具有诸多优势，最显著的是易于使用和高度交互性。因此，越来越多的制药公司正在使用网络技术，将复杂的分子处理工具直接送到化学家的办公桌上，以协助他们进行新药的设计和开发过程。本文描述了诺华公司开发的、目前有一千多名用户使用的基于网络的化学信息学系统。该系统允许进行各种分子建模和分子处理任务，包括分子和取代基性质的计算、基于性质的虚拟筛选、分子可视化、生物电子等排体设计、多样性分析以及对组合化学的支持。文中描述了计算与药物设计相关的各种分子性质的方法，包括肠道吸收、血脑屏障穿透、外排和水溶性的预测。还提供了所使用的网络技术的相关信息。
