Medicinal Chemistry Evolution-2018 (MCE-18)

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.

MCE-18 Library


MCE-18 library. Trends in MEDICINAL CHEMISTRY_50000 compounds

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: [email protected]

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