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The many roles of molecular complexity in drug discovery

Méndez-Lucio, Oscar, Medina-Franco, José L.·2017·Drug Discovery Today

DOI 10.1016/j.drudis.2016.08.009

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Abstract

Molecular complexity is becoming a crucial concept in drug discovery. It has been associated with target selectivity, success in progressing into clinical development and compound safety, among other factors. Multiple metrics have been developed to quantify molecular complexity and explore complexity-property relationships. However, there is no general agreement regarding how to measure this molecular feature. Herein, we have surveyed the many roles of molecular complexity in drug discovery discussing in a critical manner different quantification methods. Through the analysis of various reference compound databases, common pitfalls and workarounds of the quantification of molecular complexity are discussed.

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Authors: Méndez-Lucio, O., & Medina-Franco, J. L.
ORCID: Medina-Franco, José L.
Venue: Drug Discovery Today
Publisher: Elsevier BV
Published: 2017-01
Volume: 22
Issue: 1
Pages: 120-126
ISSN: 1359-6446 (ISSN-L)
DOI: 10.1016/j.drudis.2016.08.009
OpenAlex: W2516032265
Cited by: 180
References: 45
Citations by year: 2026: 14 · 2025: 19 · 2024: 32 · 2023: 20 · 2022: 24 · 2021: 20 · 2020: 19 · 2019: 11 · 2018: 11 · 2017: 9
FWCI: 0.82
Type: journal article
Language: en
Open access: closed
Licence: www.elsevier.com/tdm/userlicense/1.0/ (tdm)
www.elsevier.com/legal/tdmrep-license (tdm)
Locations: Drug Discovery Today (publishedVersion)
PubMed (publishedVersion)
Topics: Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
Physical Sciences › Chemistry › Organic Chemistry › Synthesis and Characterization of Heterocyclic Compounds
Social Sciences › Arts and Humanities › History and Philosophy of Science › History and advancements in chemistry
Keywords: molecular complexity, complexity measures, drug discovery, target selectivity
MeSH terms: Pharmaceutical Preparations, Models, Chemical, Structure-Activity Relationship, Drug Design, Molecular Structure, Databases, Factual, Drug Discovery

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The many roles of molecular complexity in drug discovery

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