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Review

Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design

by
Beatriz Suay-García
1,*,
Jose I. Bueso-Bordils
2,
Antonio Falcó
1,
Gerardo M. Antón-Fos
2 and
Pedro A. Alemán-López
2
1
ESI International @ UCHCEU, Departamento de Matemáticas, Física y Ciencias Tecnológicas, Universidad Cardenal Herrera—CEU, CEU Universities San Bartolomé 55, Alfara del Patriarca, 46115 Valencia, Spain
2
Departamento de Farmacia, Universidad Cardenal Herrera—CEU, CEU Universities, C/Ramón y Cajal s/n, Alfara del Patriarca, 46115 Valencia, Spain
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2022, 23(3), 1620; https://doi.org/10.3390/ijms23031620
Submission received: 23 December 2021 / Revised: 24 January 2022 / Accepted: 28 January 2022 / Published: 30 January 2022
(This article belongs to the Special Issue Drug Design and Virtual Screening)

Abstract

Traditionally, drug development involved the individual synthesis and biological evaluation of hundreds to thousands of compounds with the intention of highlighting their biological activity, selectivity, and bioavailability, as well as their low toxicity. On average, this process of new drug development involved, in addition to high economic costs, a period of several years before hopefully finding a drug with suitable characteristics to drive its commercialization. Therefore, the chemical synthesis of new compounds became the limiting step in the process of searching for or optimizing leads for new drug development. This need for large chemical libraries led to the birth of high-throughput synthesis methods and combinatorial chemistry. Virtual combinatorial chemistry is based on the same principle as real chemistry—many different compounds can be generated from a few building blocks at once. The difference lies in its speed, as millions of compounds can be produced in a few seconds. On the other hand, many virtual screening methods, such as QSAR (Quantitative Sturcture-Activity Relationship), pharmacophore models, and molecular docking, have been developed to study these libraries. These models allow for the selection of molecules to be synthesized and tested with a high probability of success. The virtual combinatorial chemistry–virtual screening tandem has become a fundamental tool in the process of searching for and developing a drug, as it allows the process to be accelerated with extraordinary economic savings.
Keywords: virtual combinatorial chemistry; virtual screening; QSAR; drug development virtual combinatorial chemistry; virtual screening; QSAR; drug development

Share and Cite

MDPI and ACS Style

Suay-García, B.; Bueso-Bordils, J.I.; Falcó, A.; Antón-Fos, G.M.; Alemán-López, P.A. Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design. Int. J. Mol. Sci. 2022, 23, 1620. https://doi.org/10.3390/ijms23031620

AMA Style

Suay-García B, Bueso-Bordils JI, Falcó A, Antón-Fos GM, Alemán-López PA. Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design. International Journal of Molecular Sciences. 2022; 23(3):1620. https://doi.org/10.3390/ijms23031620

Chicago/Turabian Style

Suay-García, Beatriz, Jose I. Bueso-Bordils, Antonio Falcó, Gerardo M. Antón-Fos, and Pedro A. Alemán-López. 2022. "Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design" International Journal of Molecular Sciences 23, no. 3: 1620. https://doi.org/10.3390/ijms23031620

APA Style

Suay-García, B., Bueso-Bordils, J. I., Falcó, A., Antón-Fos, G. M., & Alemán-López, P. A. (2022). Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design. International Journal of Molecular Sciences, 23(3), 1620. https://doi.org/10.3390/ijms23031620

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