The DOI matches its Crossref record; 56 of the 56 references it cites were found in a registry or an index.
Why do we need so many chemical similarity search methods?
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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Keiser, M. J., Roth, B. L., Armbruster, B. N., Ernsberger, P., Irwin, J. J., & Shoichet, B. K. (2007) · Nature Biotechnology · doi:10.1038/nbt1284 · Cited by 2,402
Machine learning in chemoinformatics and drug discovery
Lo, Y.-C., Rensi, S. E., Torng, W., & Altman, R. B. (2018) · Drug Discovery Today · doi:10.1016/j.drudis.2018.05.010 · Cited by 960
Integration of virtual and high-throughput screening
Bajorath, J. (2002) · Nature Reviews Drug Discovery · doi:10.1038/nrd941 · Cited by 935
Muratov, E. N., Bajorath, J., Sheridan, R. P., Tetko, I. V., Filimonov, D., Poroikov, V., Oprea, T. I., Baskin, I. I., Varnek, A., Roitberg, A., et al. (2020) · Chemical Society Reviews · doi:10.1039/d0cs00098a · Cited by 913
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Metadata
- 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)
- 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
- 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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