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

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 develo...

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Autores principales: Suay-García, Beatriz, Bueso-Bordils, Jose I., Falcó, Antonio, Antón-Fos, Gerardo M., Alemán-López, Pedro A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8836228/
https://www.ncbi.nlm.nih.gov/pubmed/35163543
http://dx.doi.org/10.3390/ijms23031620
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author Suay-García, Beatriz
Bueso-Bordils, Jose I.
Falcó, Antonio
Antón-Fos, Gerardo M.
Alemán-López, Pedro A.
author_facet Suay-García, Beatriz
Bueso-Bordils, Jose I.
Falcó, Antonio
Antón-Fos, Gerardo M.
Alemán-López, Pedro A.
author_sort Suay-García, Beatriz
collection PubMed
description 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.
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spelling pubmed-88362282022-02-12 Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design Suay-García, Beatriz Bueso-Bordils, Jose I. Falcó, Antonio Antón-Fos, Gerardo M. Alemán-López, Pedro A. Int J Mol Sci Review 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. MDPI 2022-01-30 /pmc/articles/PMC8836228/ /pubmed/35163543 http://dx.doi.org/10.3390/ijms23031620 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Review
Suay-García, Beatriz
Bueso-Bordils, Jose I.
Falcó, Antonio
Antón-Fos, Gerardo M.
Alemán-López, Pedro A.
Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design
title Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design
title_full Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design
title_fullStr Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design
title_full_unstemmed Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design
title_short Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design
title_sort virtual combinatorial chemistry and pharmacological screening: a short guide to drug design
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8836228/
https://www.ncbi.nlm.nih.gov/pubmed/35163543
http://dx.doi.org/10.3390/ijms23031620
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