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InterCriteria Analysis Approach for Decision-Making in Virtual Screening: Comparative Study of Various Scoring Functions

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Contemporary Methods in Bioinformatics and Biomedicine and Their Applications (BioInfoMed 2020)

Part of the book series: Lecture Notes in Networks and Systems ((LNNS,volume 374))

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Abstract

The goal of this study is to evaluate the ability of the recently developed InterCriteria Analysis (ICrA) approach to support decision making in computer-aided drug design projects. ICrA is a method for multicriteria analysis based on two fundamental mathematical concepts – index matrices and intuitionistic fuzzy sets. The approach is designed to distinguish possible relations in the behavior of pairs of criteria when multiple objects are considered, meanwhile allowing to account for the uncertainty in information processing. In this study, ICrA has been applied to examine diverse scoring functions, implemented in AMMOS, FRED, and X-Score software platforms for docking performance. Two protein targets have been considered in this study – estrogen receptor and neuraminidase, selected for dissimilar physicochemical properties and topology of their binding sites. The ability of the scoring functions to evaluate the interactions between protein targets and receptor-based focused libraries, based on the ChemBridge diversity set of drug-like molecules, has been examined, and the relationships between the scoring functions have been analyzed, applying ICrA.

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Acknowledgements

The work is supported by the National Science Fund of Bulgaria, grant DN 17/6 “A New Approach, Based on an Intercriteria Data Analysis, to Support Decision Making in in silico Studies of Complex Biomolecular Systems”. The authors thank the OpenEye Free Academic Licensing Program for providing a free academic license for molecular modelling and cheminformatics software.

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Authors and Affiliations

  1. Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, Acad. G. Bonchev Bl. 105, 1113, Sofia, Bulgaria

    Dessislava Jereva, Maria Angelova, Ivanka Tsakovska, Petko Alov, Ilza Pajeva & Tania Pencheva

  2. Inserm U1268 MCTR, CNRS UMR 8038 CiTCoM Université de Paris, Faculté de Pharmacie de Paris, 4 av de l’Observatoire, CEDEX 06, 75270, Paris, France

    Maria Miteva

Authors
  1. Dessislava Jereva
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  2. Maria Angelova
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  3. Ivanka Tsakovska
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  4. Petko Alov
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  5. Ilza Pajeva
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  6. Maria Miteva
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  7. Tania Pencheva
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Corresponding author

Correspondence to Tania Pencheva .

Editor information

Editors and Affiliations

  1. Faculty of Technical Sciences, University Prof. D-r Asen Zlatarov, Burgas, Bulgaria

    Sotir S. Sotirov

  2. Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, Sofia, Bulgaria

    Tania Pencheva

  3. Systems Research Institute, Polish Academy of Sciences, Warsaw, Poland

    Janusz Kacprzyk

  4. Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, Sofia, Bulgaria

    Krassimir T. Atanassov

  5. Intelligent Systems Laboratory, University Prof. D-r Asen Zlatarov, Burgas, Bulgaria

    Evdokia Sotirova

  6. Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, Sofia, Bulgaria

    Galya Staneva

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Jereva, D. et al. (2022). InterCriteria Analysis Approach for Decision-Making in Virtual Screening: Comparative Study of Various Scoring Functions. In: Sotirov, S.S., Pencheva, T., Kacprzyk, J., Atanassov, K.T., Sotirova, E., Staneva, G. (eds) Contemporary Methods in Bioinformatics and Biomedicine and Their Applications. BioInfoMed 2020. Lecture Notes in Networks and Systems, vol 374. Springer, Cham. https://doi.org/10.1007/978-3-030-96638-6_8

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  • DOI: https://doi.org/10.1007/978-3-030-96638-6_8

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  • Online ISBN: 978-3-030-96638-6

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