Developing a Drug-like Natural Product Library

Quinn, Ronald J.; Carroll, Anthony Richard; Pham, Ngoc Bich; Baron, Paul; Palframan, Meredeth E.; Suraweera, Lekha; Pierens, Gregory K.; Mureşan, Sorel

doi:10.1021/np800216b

Cited by 21 publications

(29 citation statements)

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“…In recent years, a number of parameters have been introduced for the prediction of drug-like physicochemical properties of drug candidates including bioavailability, intestinal absorption and cell penetration (Hann & Oprea, 2004;Quinn et al, 2008). In this regard, the most well-known rule is ''rule of five'' or Lipinski's rule.…”

Section: Drug-like Physicochemical Properties Of Gamentioning

confidence: 99%

Synthesis, biosynthesis and biological activities of galbanic acid – A review

Kasaian

Iranshahy

Iranshahi

2013

Pharmaceutical Biology

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Section: Drug-like Physicochemical Properties Of Gamentioning

confidence: 99%

Synthesis, biosynthesis and biological activities of galbanic acid – A review

Kasaian

Iranshahy

Iranshahi

2013

Pharmaceutical Biology

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“…It was recently established that of the 126,140 unique NPs in The Dictionary of Natural products (DNP) , sixty percent had no Ro5 violations13. It should be kept in mind that NPs are often cited as an exception to Pfizer’s Ro5, and even Lipinski himself noted14 that many NPs remain bio-available despite violating the Ro5 – although active mechanisms may be involved.…”

Section: Introductionmentioning

confidence: 99%

Novel Chemical Space Exploration via Natural Products

et al. 2009

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Natural products (NPs) are a rich source of novel compound classes and new drugs. In the present study we have used the chemical space navigation tool ChemGPS-NP to evaluate the chemical space occupancy by NPs and bioactive medicinal chemistry compounds from the database WOMBAT. The two sets differ notable in coverage of chemical space, and tangible lead-like NPs were found to cover regions of chemical space that lack representation in WOMBAT. Property based similarity calculations were performed to identify NP neighbours of approved drugs. Several of the NPs revealed by this method, were confirmed to exhibit the same activity as their drug neighbours. The identification of leads from a NP starting point may prove a useful strategy for drug discovery, in the search for novel leads with unique properties.

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“…Although NPs are often said not to satisfy all criteria of the RO5, a large proportion of NP libraries provide very good leads for drug development. For example, 60% of the 126,140 unique compounds in the DNP were found as 'drug-like', complying with the RO5 [21]. Moreover, other investigations revealed that only 10% of analyzed NP libraries violated two or more of Lipinski's RO5 [17,22].…”

Section: The Uniqueness and Potential Of Natural Products For Drug DImentioning

confidence: 99%

“Drug-Likeness” <em>versus</em> “Natural Product-Likeness”

Ntie‐Kang¹,

Nyongbela²,

Ayimele³

et al. 2018

Preprint

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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.

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Developing a Drug-like Natural Product Library

Cited by 21 publications

References 0 publications

Synthesis, biosynthesis and biological activities of galbanic acid – A review

Synthesis, biosynthesis and biological activities of galbanic acid – A review

Novel Chemical Space Exploration via Natural Products

“Drug-Likeness” <em>versus</em> “Natural Product-Likeness”

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