DEGAS: Sharing and Tracking Target Compound Ideas with External Collaborators

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• 作者：Man-Ling Lee ; Ignacio Aliagas ; Jennafer Dotson ; Jianwen A. Feng ; Alberto Gobbi ; Timothy Heffron
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2012
• 出版时间：February 27, 2012
• 年：2012
• 卷：52
• 期：2
• 页码：278-284
• 全文大小：955K
• 年卷期：v.52,no.2(February 27, 2012)
• ISSN：1549-960X

文摘

To minimize the risk of failure in clinical trials, drug discovery teams must propose active and selective clinical candidates with good physicochemical properties. An additional challenge is that today drug discovery is often conducted by teams at different geographical locations. To improve the collaborative decision making on which compounds to synthesize, we have implemented DEGAS, an application which enables scientists from Genentech and from collaborating external partners to instantly access the same data. DEGAS was implemented to ensure that only the best target compounds are made and that they are made without duplicate effort. Physicochemical properties and DMPK model predictions are computed for each compound to allow the team to make informed decisions when prioritizing. The synthesis progress can be easily tracked. While developing DEGAS, ease of use was a particular goal in order to minimize the difficulty of training and supporting remote users.