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Volume 30
Issue 13
10.3390/molecules30132777
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Pairwise Performance Comparison of Docking Scoring Functions: Computational Approach Using InterCriteria Analysis

by
Maria Angelova
,
Petko Alov
,
Ivanka Tsakovska
,
Dessislava Jereva
,
Iglika Lessigiarska
,
Krassimir Atanassov
,
Ilza Pajeva
and
Tania Pencheva
*
Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, 105 Acad. G. Bonchev Str., 1113 Sofia, Bulgaria
*
Author to whom correspondence should be addressed.
Molecules 2025, 30(13), 2777; https://doi.org/10.3390/molecules30132777 (registering DOI)
Submission received: 22 May 2025 / Revised: 13 June 2025 / Accepted: 25 June 2025 / Published: 27 June 2025
(This article belongs to the Special Issue Computational Approaches in Drug Discovery and Design)
Versions Notes

Abstract

Scoring functions are key elements in docking protocols as they approximate the binding affinity of a ligand (usually a small bioactive molecule) by calculating its interaction energy with a biomacromolecule (usually a protein). In this study, we present a pairwise comparison of scoring functions applying a multi-criterion decision-making approach based on InterCriteria analysis (ICrA). As criteria, the five scoring functions implemented in MOE (Molecular Operating Environment) software were selected, and their performance on a set of protein–ligand complexes from the PDBbind database was compared. The following docking outputs were used: the best docking score, the lowest root mean square deviation (RMSD) between the predicted poses and the co-crystallized ligand, the RMSD between the best docking score pose and the co-crystallized ligand, and the docking score of the pose with the lowest RMSD to the co-crystallized ligand. The impact of ICrA thresholds on the relations between the scoring functions was investigated. A correlation analysis was also performed and juxtaposed with the ICrA. Our results reveal the lowest RMSD as the best-performing docking output and two scoring functions (Alpha HB and London dG) as having the highest comparability. The proposed approach can be applied to any other scoring functions and protein–ligand complexes of interest.
Keywords: molecular operating environment; scoring functions; molecular docking; InterCriteria analysis molecular operating environment; scoring functions; molecular docking; InterCriteria analysis

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MDPI and ACS Style

Angelova, M.; Alov, P.; Tsakovska, I.; Jereva, D.; Lessigiarska, I.; Atanassov, K.; Pajeva, I.; Pencheva, T. Pairwise Performance Comparison of Docking Scoring Functions: Computational Approach Using InterCriteria Analysis. Molecules 2025, 30, 2777. https://doi.org/10.3390/molecules30132777

AMA Style

Angelova M, Alov P, Tsakovska I, Jereva D, Lessigiarska I, Atanassov K, Pajeva I, Pencheva T. Pairwise Performance Comparison of Docking Scoring Functions: Computational Approach Using InterCriteria Analysis. Molecules. 2025; 30(13):2777. https://doi.org/10.3390/molecules30132777

Chicago/Turabian Style

Angelova, Maria, Petko Alov, Ivanka Tsakovska, Dessislava Jereva, Iglika Lessigiarska, Krassimir Atanassov, Ilza Pajeva, and Tania Pencheva. 2025. "Pairwise Performance Comparison of Docking Scoring Functions: Computational Approach Using InterCriteria Analysis" Molecules 30, no. 13: 2777. https://doi.org/10.3390/molecules30132777

APA Style

Angelova, M., Alov, P., Tsakovska, I., Jereva, D., Lessigiarska, I., Atanassov, K., Pajeva, I., & Pencheva, T. (2025). Pairwise Performance Comparison of Docking Scoring Functions: Computational Approach Using InterCriteria Analysis. Molecules, 30(13), 2777. https://doi.org/10.3390/molecules30132777

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