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Chemoinformatics and QSAR

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Advances in Bioinformatics

Abstract

In recent years, constant increase in the performance of computer-based tools and several mathematical algorithms to solve chemistry-related problems. In recent years, screening of potent lead molecules using computational approaches has been gaining more attention as alternate approaches for high-throughput screening. Several cheminformatics tools are used in research, but integrating it with statistical methods are said to reflect the development of new algorithms and applications. These molecular modeling or cheminformatics methods strongly depend on the quantitative structure–activity relationship (QSAR) analysis. This QSAR technique is extensively applied to predict the pharmacokinetics property through the reference biological activity and it is one sound technique in the medicinal chemistry. Through this chapter, the basic principle of computational methods that relies on QSAR models, their descriptors, statistical phenomenon towards the molecular structures are discussed. At the same time, we also highlight the important components of QSAR models and their types to describe the molecular structure of lead molecules and discuss future limitations and perspectives to guide future research in the field of QSAR.

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Acknowledgements

Vivek Srivastava thankfully acknowledge to Department of Biotechnology, Faculty of Engineering and Technology, Rama University Uttar Pradesh, Kanpur, India and also Chandrabose Selvaraj and Sanjeev Kumar Singh thankfully acknowledge to RUSA-Phase 2.0 Policy (TNmulti-Gen), Dept. of Edn, Govt. of India (Grant No: F.24-51/2014-U).

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Authors and Affiliations

  1. Department of Biotechnology, Faculty of Engineering and Technology, Rama University Uttar Pradesh, Kanpur, Uttar Pradesh, India

    Vivek Srivastava

  2. Computer Aided Drug Design and Molecular Modeling Lab, Department of Bioinformatics, Science Block, Alagappa University, Karaikudi, Tamilnadu, India

    Chandrabose Selvaraj & Sanjeev Kumar Singh

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  1. Vivek Srivastava
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  2. Chandrabose Selvaraj
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  3. Sanjeev Kumar Singh
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Correspondence to Chandrabose Selvaraj .

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Editors and Affiliations

  1. Department of Biosciences, Indrashil University, Mehsana, Gujarat, India

    Vijai Singh

  2. Biotechnology, Rama University, Kanpur, Uttar Pradesh, India

    Ajay Kumar

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Srivastava, V., Selvaraj, C., Singh, S.K. (2021). Chemoinformatics and QSAR. In: Singh, V., Kumar, A. (eds) Advances in Bioinformatics. Springer, Singapore. https://doi.org/10.1007/978-981-33-6191-1_10

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