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Exploring the Role of Chemoinformatics in Accelerating Drug Discovery: A Computational Approach

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Computational Drug Discovery and Design

Part of the book series: Methods in Molecular Biology ((MIMB,volume 2714))

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Abstract

Cheminformatics and its role in drug discovery is expected to be the privileged approach in handling large number of chemical datasets. This approach contributes toward the pharmaceutical development and assessment of chemical compounds at a faster rate efficiently. Additionally, as technological advancement impacts research, cheminformatics is being used more and more in the field of health science. This chapter describes the concepts of cheminformatics along with its involvement in drug discovery with a case study.

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Acknowledgments

AM, UP and SKS thankfully acknowledge the DST-PURSE 2nd Phase Programme grant [No. SR/PURSE Phase 2/38 (G); DST-FIST Grant [(SR/FST/LSI—667/2016)]; MHRD RUSA-Phase 2.0 grant sanctioned vide Letter no. [F.24‐51/2014‐U, Policy (TN Multi‐Gen), Department of Education, Govt of India]; Tamil Nadu State Council for Higher Education (TANSCHE) under [No. AU: S.O. (P&D): TANSCHE Projects: 117/ 202, File No. RGP/2019‐20/ALU/ HECP‐0048]; DBT-BIC, New Delhi, under Grant/Award [No. BT/PR40154/BTIS/137/ 34/2021, dated 31.12.2021]; and DBT-NNP Project, New Delhi, under Grant/Award [No. BT/PR40156/BTIS/54/2023 dated 06.02.2023] for providing the research grant and infrastructure facilities in the lab.

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Authors and Affiliations

  1. Computer Aided Drug Design and Molecular Modelling Lab, Department of Bioinformatics, Science Block, Alagappa University, Karaikudi, Tamil Nadu, India

    Aarthy Murali, Umesh Panwar & Sanjeev Kumar Singh

  2. Department of Data Sciences, Centre of Biomedical Research, SGPGIMS Campus, Lucknow, Uttar Pradesh, India

    Sanjeev Kumar Singh

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  1. Aarthy Murali
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  2. Umesh Panwar
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  3. Sanjeev Kumar Singh
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Editors and Affiliations

  1. Department of Basic and Applied Sciences, Dayananda Sagar University, Bangalore, Karnataka, India

    Mohini Gore

  2. Department of Botany, Rajaram College Kolhapur, Kolhapur, Maharashtra, India

    Umesh B. Jagtap

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Murali, A., Panwar, U., Singh, S.K. (2024). Exploring the Role of Chemoinformatics in Accelerating Drug Discovery: A Computational Approach. In: Gore, M., Jagtap, U.B. (eds) Computational Drug Discovery and Design. Methods in Molecular Biology, vol 2714. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-3441-7_12

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  • DOI: https://doi.org/10.1007/978-1-0716-3441-7_12

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