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Progress on Open Chemoinformatic Tools for Drug Discovery

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Drug Target Selection and Validation

Part of the book series: Computer-Aided Drug Discovery and Design ((CADDD,volume 1))

Abstract

Informatics plays a fundamental role in many chemistry applications giving rise to the consolidation of well-established disciplines such as bioinformatics and chemoinformatics. It has also led to the maturation of subdisciplines such as food informatics, epi-informatics, and more recently, to the so-called natural products informatics. The extensive practice of informatics across different disciplines and subdisciplines has been boosted by the large and increasing availability of open and well-documented resources. A number of them have been implemented as web-applications that further encourage the use by the scientific community. In this chapter, we review the recent progress on the development of public chemoinformatic resources for different tasks, with special focus/emphasis on drug discovery applications. Due to the current COVID-19 pandemic, we emphasize resources that have been developed and released over the past few months to support drug discovery efforts worldwide.

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Abbreviations

AI:

Artificial intelligence

COCONUT:

Collection of Open Natural Products

CoVs:

Coronaviruses

ETP:

Epigenetic Target Profiler

LANaPD:

Latin America Natural Product Database

NP:

Natural products

SAR:

Structure-activity relationships

SARS-CoV-2:

Severe Acute Respiratory Syndrome Coronavirus 2

SMILES:

Simplified Molecular Input Line Entry System

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Acknowledgments

We thank the support of DGAPA, UNAM, Programa de Apoyo a Proyectos de Investigación e Innovación Tecnológica (PAPIIT), grant IN201321.

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Authors and Affiliations

  1. DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City, Mexico

    José L. Medina-Franco, Rodrigo Gutiérrez-Nieto & Homero Gómez-Velasco

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  1. José L. Medina-Franco
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  2. Rodrigo Gutiérrez-Nieto
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  3. Homero Gómez-Velasco
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Correspondence to José L. Medina-Franco .

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Editors and Affiliations

  1. Department of Bioactive Natural, Federal University of Paraíba, Joao Pessoa, Paraíba, Brazil

    Marcus T. Scotti

  2. Laboratory of Bioactive Compounds Research and Development (LIDeB), Department of Biological Sciences, Faculty of Exact Sciences, University of La Plata (UNLP), La Plata, Buenos Aires, Argentina

    Carolina L. Bellera

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Medina-Franco, J.L., Gutiérrez-Nieto, R., Gómez-Velasco, H. (2022). Progress on Open Chemoinformatic Tools for Drug Discovery. In: Scotti, M.T., Bellera, C.L. (eds) Drug Target Selection and Validation. Computer-Aided Drug Discovery and Design, vol 1. Springer, Cham. https://doi.org/10.1007/978-3-030-95895-4_9

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