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De Novo Design of Ligands Using Computational Methods

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Book cover Computational Drug Discovery and Design

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

Abstract

De novo design technique is complementary to high-throughput virtual screening and is believed to contribute in pharmaceutical development of novel drugs with desired properties at a very low cost and time-efficient manner. In this chapter, we outline the basic de novo design concepts based on computational methods with an example.

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Acknowledgment

SKS thanks Department of Biotechnology (DBT), New Delhi for providing financial support. VS and UP gratefully acknowledge DST (New Delhi) for INSPIRE Senior Research Fellowship (No. DST/INSPIRE Fellowship/2012/482) and Alagappa University for AURF (No. Ph.D./1122/AURF FELLOWSHIP/2015) respectively.

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Authors and Affiliations

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

    Venkatesan Suryanarayanan, Umesh Panwar, Ishwar Chandra & Sanjeev Kumar Singh

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  1. Venkatesan Suryanarayanan
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  2. Umesh Panwar
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  3. Ishwar Chandra
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  4. Sanjeev Kumar Singh
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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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Suryanarayanan, V., Panwar, U., Chandra, I., Singh, S.K. (2018). De Novo Design of Ligands Using Computational Methods. 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_5

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  • DOI: https://doi.org/10.1007/978-1-4939-7756-7_5

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