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MCE-18 Library

50,000 Compounds

The paradigm of “drug likeness” dramatically altered the behavior of the medicinal chemistry community for a long time. In recent years, scientists have empirically found a significant increase in key properties of drugs that have moved structures closer to the periphery or the outside of the rule-of-five “cage”. Herein, we show that for the past decade, the number of molecules claimed in patent records by major pharmaceutical companies has dramatically decreased, which may lead to a “chemical singularity”. New compounds containing fragments with increased 3D complexity are generally larger, slightly more lipophilic and more polar. A core difference between this study and recently published papers is that we consider the nature and quality of sp3-rich frameworks rather than sp3 count. We introduce the original descriptor MCE-18, which stands for Medicinal Chemistry Evolution, 2018, and this measure can effectively score molecules by novelty in terms of their cumulative sp3 complexity.

Medicinal and Computational Chemistry Dept., ChemDiv, Inc., San Diego, CA 92121 USA, Service: +1 877 ChemDiv, Tel: +1 858-794-4860, Fax: +1 858-794-4931, Email: ChemDiv@chemdiv.com

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