Preprint Article Version 1 This version is not peer-reviewed

“Drug-Likeness” versus “Natural Product-Likeness”

Version 1 : Received: 21 November 2018 / Approved: 23 November 2018 / Online: 23 November 2018 (13:56:32 CET)

How to cite: Ntie-Kang, F..; Nyongbela, K.D..; Ayimele, G.A..; Shekfeh, S.. “Drug-Likeness” versus “Natural Product-Likeness”. Preprints 2018, 2018110561 (doi: 10.20944/preprints201811.0561.v1). Ntie-Kang, F..; Nyongbela, K.D..; Ayimele, G.A..; Shekfeh, S.. “Drug-Likeness” versus “Natural Product-Likeness”. Preprints 2018, 2018110561 (doi: 10.20944/preprints201811.0561.v1).

Abstract

We discuss further details on the concepts of “drug-likeness”, “lead-likeness”, and “natural product-likeness”. The discussion will first focus on natural products as drugs, then a discussion of previous studies in which the complexities of the scaffolds and chemical space of naturally occurring compounds have been compared with synthetic, semi-synthetic compounds and FDA-approved drugs. This is followed by guiding principles for designing “drug-like” natural product libraries for lead compound discovery purposes. We end up by presenting a tool for measuring “natural product-likeness” of compounds and a brief presentation of machine learning approaches and a binary quantitative structure-activity relationship (QSAR) for classifying drugs from non-drugs and natural compounds from non-natural ones, respectively.

Subject Areas

cheminformatics, drugs, drug-likeness, drug discovery, natural products

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