ArticleJournal of computer-aided molecular design2016
Incorporating specificity into optimization: evaluation of SPA using CSAR 2014 and CASF 2013 benchmarks.
Article in Journal of computer-aided molecular design, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Binding Specificity and Local Frustration in Structure-based Drug Discovery.Current medicinal chemistry · 2026Review
- Pairwise Performance Comparison of Docking Scoring Functions: Computational Approach Using InterCriteria Analysis.Molecules (Basel, Switzerland) · 2025Article
- Perspectives on the landscape and flux theory for describing emergent behaviors of the biological systems.Journal of biological physics · 2022Review
- Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization.Journal of computer-aided molecular design · 2017Article
- SPA-LN: a scoring function of ligand-nucleic acid interactions via optimizing both specificity and affinity.Nucleic acids research · 2017Article
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Scoring functions of protein-ligand interactions are widely used in computationally docking software and structure-based drug discovery. Accurate prediction of the binding energy between the protein and the ligand is the main task of the scoring function. The accuracy of a scoring function is normally evaluated by testing it on the benchmarks of protein-ligand complexes. In this work, we report the evaluation analysis of an improved version of scoring function SPecificity and Affinity (SPA). By testing on two independent benchmarks Community Structure-Activity Resource (CSAR) 2014 and Comparative Assessment of Scoring Functions (CASF) 2013, the assessment shows that SPA is relatively more accurate than other compared scoring functions in predicting the interactions between the protein and the ligand. We conclude that the inclusion of the specificity in the optimization can effectively suppress the competitive state on the funnel-like binding energy landscape, and make SPA more accurate in identifying the "native" conformation and scoring the binding decoys. The evaluation of SPA highlights the importance of binding specificity in improving the accuracy of the scoring functions.
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Registered trials
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