The DOI matches its Crossref record; 45 of the 45 references it cites were found in a registry or an index.
The many roles of molecular complexity in drug discovery
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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“Among scores developed so far155 the most popular is SA score.156”
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Metadata
- Authors
- Méndez-Lucio, O., & Medina-Franco, J. L.
- Venue
- Drug Discovery Today
- Publisher
- Elsevier BV
- Published
- 2017-01
- Volume
- 22
- Issue
- 1
- Pages
- 120-126
- ISSN
- 1359-6446 (ISSN-L)
- 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
- 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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