Targeted scoring functions for virtual screening.
Abstract
The benefit offered by virtual screening methods during the early drug discovery process is directly related to the predictivity of scoring functions that assess protein-ligand binding affinity. The scoring of protein-ligand complexes, however, is still a challenge: despite great efforts, a universal and accurate scoring method has not been developed up to now. Targeted scoring functions, in contrast, enhance virtual screening performance significantly. This review analyzes recent developments and future directions in the area of targeted scoring functions.
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Target-specific scoring functions could be more efficient in accounting for specific interactions and particular binding characteristics associated with a target class of interest.
“Hence, it is expected that they could be more efficient in accounting for specific interactions and particular binding characteristics associated with a target class of interest (Seifert, 2009).”
From Empirical scoring functions for structure-based virtual screening: applications, critical aspects, and challenges (2018) · cites this paper as Seifert, 2009
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References 58 · Cited by 76
- Authors
- Seifert, M. H. J.
- Corresponding author
- Seifert, Markus H.J.
- Venue
- Drug Discovery Today
- Publisher
- Elsevier BV
- Published
- 2009-06
- Volume
- 14
- Issue
- 11-12
- Pages
- 562-569
- ISSN
- 1359-6446 (ISSN-L)
- OpenAlex
- W1975606737
- Cited by
- 76
- References
- 58
- Citations by year
- 2025: 3 · 2024: 2 · 2023: 3 · 2022: 3 · 2021: 2 · 2020: 2 · 2019: 5 · 2018: 3 · 2017: 5 · 2016: 5 · 2015: 4 · 2014: 4 · 2013: 3 · 2012: 8
- FWCI
- 1.08
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Drug Discovery Today (publishedVersion)
- PubMed (publishedVersion)
- Topics
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › vaccines and immunoinformatics approaches
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Interaction Studies and Fluorescence Analysis
- Keywords
- virtual screening, protein-ligand binding affinity, binding affinity prediction, protein-ligand complex, early drug discovery
- MeSH terms
- Animals, Drug Evaluation, Preclinical, Pharmaceutical Preparations, Humans, Protein Binding, Research Design, Drug Design, Drug Discovery
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