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Computer-Aided Drug Design

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Drug Discovery and Development

Abstract

Computer-Aided Drug Design topic deals with the application of computer hardware and software to provide solutions at every stage of drug discovery. QSAR methods help in evaluating the data emerging from pharmacology laboratories. The molecular docking methods provide atomic-level information regarding the interaction between drugs and macromolecules. The quantum medicinal chemistry methods help in evaluating the electronic structure, and provide many clues regarding the chemical and biochemical processes associated with drugs. The molecular dynamics methods are useful in modelling the induced fit effects of drug–macromolecule complexes. The virtual screening effort is complementary to many preclinical screening efforts being carried out on lead compounds. Artificial intelligence methods are penetrating the domain of drug discovery in a big way by providing many innovative tools. There is a huge requirement in the application of these pharmacoinformatics techniques at every stage of drug discovery. This includes the efforts in druggable target identification, target validation, target 3D structure prediction, medicinal chemistry, natural product chemistry, pharmacology (in vitro as well as in vivo), pharmaceutics, formulations, drug delivery, drug disposition, preclinical trials, clinical trials as well to study the drug–patient response after the release. In this chapter, many of the scientific concepts behind CADD have been introduced, the computational details of these technologies have been elaborated, and the application of these techniques in drug design have been illustrated.

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Acknowledgements

The author thanks all his students (MS as well as Ph.D. students over the past 20 years) who helped in shaping the ideas covered in this article. Most of the text is based on the lectures delivered by the author to his students and based on the interactions he had with them. This article was developed to address the pharmacy students, who are willing to learn the topic as freshers.

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  1. Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Mohali, Punjab, India

    Prasad V. Bharatam

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Correspondence to Prasad V. Bharatam .

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  1. Pharmaceutical Sciences and Natural Products, Central University of Punjab, Bathinda, Punjab, India

    Ramarao Poduri

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Bharatam, P.V. (2021). Computer-Aided Drug Design. In: Poduri, R. (eds) Drug Discovery and Development. Springer, Singapore. https://doi.org/10.1007/978-981-15-5534-3_6

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