Cited by 427Computational Drug Discovery MethodsSynthesis and Characterization of Heterocyclic CompoundsHistory and advancements in chemistry

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Why do we need so many chemical similarity search methods?

Sheridan, R·2002·Drug Discovery Today

DOI 10.1016/s1359-6446(02)02411-x

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Abstract

Computational tools to search chemical structure databases are essential to finding leads early in a drug discovery project. Similarity methods are among the most diverse and most useful. We will present some lessons we have gathered over many years experience with in-house methods on several therapeutic problems. The effectiveness of any similarity method can vary greatly from one biological activity to another in a way that is difficult to predict. Also, any two methods tend to select different subsets of actives from a database, so it is advisable to use several search methods where possible.

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Authors: Sheridan, R.
Affiliations: Merck & Co., Inc., Rahway, NJ, USA (United States) (US)
Corresponding author: Sheridan, R
ORCID: Sheridan, R
Venue: Drug Discovery Today
Publisher: Elsevier BV
Published: 2002-09-01
Volume: 7
Issue: 17
Pages: 903-911
ISSN: 1359-6446 (ISSN-L)
DOI: 10.1016/s1359-6446(02)02411-x
OpenAlex: W2125253492
Cited by: 412
References: 56
Citations by year: 2026: 7 · 2025: 9 · 2024: 8 · 2023: 10 · 2022: 8 · 2021: 10 · 2020: 12 · 2019: 12 · 2018: 18 · 2017: 20 · 2016: 8 · 2015: 12 · 2014: 20 · 2013: 21 · 2012: 31
FWCI: 12.22
Type: journal article
Language: en
Open access: closed
Licence: www.elsevier.com/tdm/userlicense/1.0/ (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: structure-activity relationship, chemical databases, lead compound identification, similarity method, bioactivity prediction, drug discovery
MeSH terms: Decision Support Techniques, Drug Evaluation, Preclinical, Humans, Molecular Conformation, Drug Design, Molecular Structure, Quantitative Structure-Activity Relationship

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