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MultiPharm-DT: A Multi-Objective Decision Tool for Ligand-Based Virtual Screening Problems
Volume 33, Issue 1 (2022), pp. 55–80
Pub. online: 17 December 2021      Type: Research Article      Open accessOpen Access
Received
1 June 2021
Accepted
1 December 2021
Published
17 December 2021

Abstract

Ligand Based Virtual Screening methods are used to screen molecule databases to select the most promising compounds for a query. This is performed by decision-makers based on the information of the descriptors, which are usually processed individually. This methodology leads to a lack of information and hard post-processing dependent on the expert’s knowledge that can end up in the discarding of promising compounds. Consequently, in this work, we propose a new multi-objective methodology called MultiPharm-DT where several descriptors are considered simultaneously and whose results are offered to the decision-maker without effort on their part and without relying on their expertise.

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Biographies

Puertas-Martín S.
https://orcid.org/0000-0001-8956-1733
savinspm@ual.es

S. Puertas-Martín is a PhD at the Informatics Department at the University of Almería, Spain. His publications and more information about him can be found on https://www.scopus.com/authid/detail.uri?authorId=57201417677. His research interests are drug discovery, global optimization and high performance computing.

Redondo J.L.
https://orcid.org/0000-0003-2826-1635
jlredondo@ual.es

M.R. Ferrández is a PhD at the Informatics Department at the University of Almería, Spain. She obtained her PhD from the University of Almería. Her publications can be found on https://www.scopus.com/authid/detail.uri?authorId=57201429990. Her research interests include high-performance computing, global optimization, food treatment and disease analysis.

Ferrández M.R.
https://orcid.org/0000-0002-1311-1346
mrferrandez@ual.es

J.L. Redondo is a professor at the Informatics Department at the University of Almería, Spain. She obtained her PhD from the University of Almería. Her publications can be found on https://www.scopus.com/authid/detail.uri?authorId=35206862500. Her research interests include high performance computing, global optimization and applications.

Pérez-Sánchez H.
https://orcid.org/0000-0003-4468-7898
hperez@ucam.edu

P.M. Ortigosa is a full professor at the Informatics Department at the University of Almería, Spain. She obtained her PhD from the University of Málaga. Her publications can be found on https://www.scopus.com/authid/detail.uri?authorId=6602759441. Her research interests include high performance computing, global optimization and applications.

Ortigosa P.M.
https://orcid.org/0000-0001-6514-6543
ortigosa@ual.es

H. Pérez-Sánchez is the principal investigator of the Structural Bioinformatics and High Performance Computing (BIO-HPC) research group at the Universidad Católica de Murcia (UCAM), Spain. He obtained his PhD from the University of Murcia. His publications can be found on https://www.scopus.com/authid/detail.uri?authorId=12767397700. His research interests include high performance computing, structural bioinformatics and physical chemistry.


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© 2022 Vilnius University
Open access article under the CC BY license.

Keywords
ligand-based virtual screening multi-objective optimization decision tool

Funding
This work was supported by the Spanish Ministry of Economy and Competitiveness through the CTQ2017-87974-R, RTI2018-095993-B-I00 and EQC2019-006418-P grants; by the Junta de Andalucía through the grant Proyectos de excelencia (P18-RT-1193), by the Programa Regional de Fomento de la Investigación (Plan de Actuación 2018, Región de Murcia, Spain) through the: “Ayudas a la realización de proyectos para el desarrollo de investigación científica y técnica por grupos competitivos (20988/PI/18)” grant; by the University of Almeria throught the grant: “Ayudas a proyectos de investigación I+D+I en el marco del Programa Operativo FEDER 2014-20” (UAL18-TIC-A020-B).

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