Novartis Institutes for BioMedical Research, Basel, Switzerland.
Drug Discov Today. 2011 Nov;16(21-22):976-84. doi: 10.1016/j.drudis.2011.07.003. Epub 2011 Jul 18.
A set of diverse bioactive molecules, relevant from a medicinal chemistry viewpoint, was assembled and used to navigate the physicochemical property space of new and old, or traditional drugs against a larger set of 12,000 diverse bioactive small molecules. Most drugs on the market only occupy a fraction of the property space of the bioactive molecules, whereas new molecular entities (NMEs) approved since 2002 are moving away from this traditional drug space. In this new territory, semi-empirical rules derived from knowledge accumulated from historic, older molecules are not necessarily valid and different liabilities become more prominent.
一组来自医学化学角度的多样化生物活性分子被组合在一起，用于探索新的和旧的、传统的药物的物理化学特性空间，这些药物与更大的 12000 种多样化的生物活性小分子相对应。市场上的大多数药物只占据了生物活性分子物理化学特性空间的一小部分，而自 2002 年以来批准的新型实体（NMEs）正在远离这一传统药物空间。在这个新领域中，从历史上的旧分子积累的知识中得出的半经验规则不一定有效，不同的缺陷变得更加突出。
