De Novo Drug Design
De Novo Drug Design
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DOI：
10.1007/978-1-60761-839-3_12
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发表时间：
2011-01-01
期刊：
影响因子：
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通讯作者：
Schneider, Gisbert
中科院分区：
文献类型：
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作者：
Hartenfeller, Markus;Schneider, Gisbert
计算机辅助分子设计通过提出新的化学型和化合物修饰来优化先导结构，从而支持药物发现。虽然自动设计化合物的合成可行性方面长期以来一直被忽视，但我们目前看到对这一主题的兴趣日益增加。在这里，我们回顾了最先进的新药物设计软件，特别强调了基于片段的技术，这些技术可以预测晚期药物样的，可合成的化合物。并讨论了几种有希望的解决方案。最近提出的实际验证研究已经表明，基于规则的片段组装可以产生具有药物样特性和所需生物活性的新型可合成化合物
Computer-assisted molecular design supports drug discovery by suggesting novel chemotypes and compound modifications for lead structure optimization. While the aspect of synthetic feasibility of the automatically designed compounds has been neglected for a long time, we are currently witnessing an increased interest in this topic Here, we review state-of-the-art software for de novo drug design with a special emphasis on fragment-based techniques that gent:late druglike, synthetically accessible compounds The importance of scoring functions that can be used to predict compound reactivity and potency is highlighted, and several promising solutions are discussed. Recent practical validation studies are presented that have already demonstrated that rule-based fragment assembly can result in novel synthesizable compounds with druglike properties and a desired biological activity