Roche Olivier, Guba Wolfgang
F. Hoffmann-La Roche Ltd Pharmaceuticals Division, Basel, Switzerland.
Mini Rev Med Chem. 2005 Jul;5(7):677-83. doi: 10.2174/1389557054368826.
From library shaping to ADME-Tox prediction via virtual screening, computational chemistry is an integral component of Lead Generation. It provides a series of tools that help focusing on compounds with a balanced pharmacodynamic and ADME-Tox profile together with a high potential to optimize potency and selectivity.
从通过虚拟筛选进行库设计到ADME-Tox预测，计算化学是先导化合物发现的一个不可或缺的组成部分。它提供了一系列工具，有助于聚焦于具有平衡药效学和ADME-Tox特征且具有高潜力优化效力和选择性的化合物。
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