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      Web-based cheminformatics and molecular property prediction tools supporting drug design and development at Novartis.

        1 , , ,
      SAR and QSAR in environmental research
      Informa UK Limited

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          Abstract

          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.

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          Author and article information

          Journal
          SAR QSAR Environ Res
          SAR and QSAR in environmental research
          Informa UK Limited
          1062-936X
          1026-776X
          February 5 2004
          : 14
          : 5-6
          Affiliations
          [1 ] Novartis Institute for Biomedical Research, WKL-125.14.20, CH-4002 Basel, Switzerland. peter.ertl@pharma.novartis.com
          Article
          10.1080/10629360310001673917
          14758976
          d2af63a3-8000-43e7-93ef-2b6603e8bd83
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