Cited by 518Computational Drug Discovery MethodsCholinesterase and Neurodegenerative Diseasesvaccines and immunoinformatics approaches

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Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go

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Moitessier, N, Englebienne, P, Lee, D, Lawandi, J, Corbeil, C R·2008·British Journal of Pharmacology

DOI 10.1038/sj.bjp.0707515PMC PMC2268060

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Abstract

Accelerating the drug discovery process requires predictive computational protocols capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking-based virtual screening methods have been developed and successfully applied to a number of pharmaceutical targets. In this review, we first present the current status of docking and scoring methods, with exhaustive lists of these. We next discuss reported comparative studies, outlining criteria for their interpretation. In the final section, we describe some of the remaining developments that would potentially lead to a universally applicable docking/scoring method.

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Authors: Moitessier, N., Englebienne, P., Lee, D., Lawandi, J., & Corbeil, C. R.
Affiliations: McGill University (CA)
Corresponding author: Moitessier, N
ORCID: Moitessier, N
Corbeil, C R
Venue: British Journal of Pharmacology
Publisher: Wiley
Published: 2008-03
Volume: 153
Issue: S1
Pages: S7-26
ISSN: 0007-1188 (ISSN-L)
1476-5381
DOI: 10.1038/sj.bjp.0707515
PMC: PMC2268060
OpenAlex: W2135817448
Cited by: 514
References: 209
Citations by year: 2026: 8 · 2025: 11 · 2024: 14 · 2023: 19 · 2022: 24 · 2021: 24 · 2020: 16 · 2019: 18 · 2018: 18 · 2017: 26 · 2016: 30 · 2015: 38 · 2014: 34 · 2013: 37 · 2012: 43
FWCI: 2.26
Type: journal article
Language: en
Open access: bronze
doi.org
Licence: onlinelibrary.wiley.com/termsAndConditions#vor (vor, 334 d)
Locations: British Journal of Pharmacology (publishedVersion)
PubMed Central (publishedVersion)
PubMed (publishedVersion)
Funders: Canadian Institutes of Health Research
Natural Sciences and Engineering Research Council of Canada
Topics: Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
Health Sciences › Medicine › Pharmacology (medical) › Cholinesterase and Neurodegenerative Diseases
Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › vaccines and immunoinformatics approaches
Keywords: molecular docking, scoring functions, virtual screening, drug discovery, binding affinity prediction, therapeutic target
MeSH terms: Algorithms, Animals, Artificial Intelligence, Computer Simulation, Drug Evaluation, Preclinical, Humans, Metals, Models, Molecular, Molecular Conformation, Nucleic Acids, Proteins, Stochastic Processes, Reproducibility of Results

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Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go

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