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Fragment-Based Ligand Designing

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Computational Drug Discovery and Design

Part of the book series: Methods in Molecular Biology ((MIMB,volume 1762))

Abstract

Fragment-based drug design strategies have been used in drug discovery since it was first demonstrated using experimental structural biology techniques such as nuclear magnetic resonance (NMR) and X-ray crystallography. The underlying idea is that existing or new chemical entities with known desirable properties may serve both as tool compounds and as starting points for hit-to-lead expansion. Despite the recent advancements, there remain challenges to overcome, such as assembly of the synthetically feasible structures, development of scoring functions to correlate structure and their activities, and fine tuning of the promising molecules. This chapter first covers the theoretical background needed to understand the concepts and the challenges related to the field of study, followed by the description of important protocols and related software. Case studies are presented to demonstrate practical applications.

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Authors and Affiliations

  1. Department of Biochemical Engineering and Biotechnology, DBT-AIST International Laboratory for Advanced Biomedicine (DAILAB), Indian Institute of Technology Delhi, New Delhi, India

    Shashank P. Katiyar, Vidhi Malik, Anjani Kumari, Kamya Singh & Durai Sundar

Authors
  1. Shashank P. Katiyar
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  2. Vidhi Malik
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  3. Anjani Kumari
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  4. Kamya Singh
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  5. Durai Sundar
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Corresponding author

Correspondence to Durai Sundar .

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Editors and Affiliations

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

    Mohini Gore

  2. Department of Biotechnology, Shivaji University, Kolhapur, MH, India

    Umesh B. Jagtap

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Katiyar, S.P., Malik, V., Kumari, A., Singh, K., Sundar, D. (2018). Fragment-Based Ligand Designing. In: Gore, M., Jagtap, U. (eds) Computational Drug Discovery and Design. Methods in Molecular Biology, vol 1762. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-7756-7_8

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  • DOI: https://doi.org/10.1007/978-1-4939-7756-7_8

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