Polypharmacology: New Paradigms in Drug

Development

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Tammanna R. Sahrawat and R. C. Sobti

Abstract

Polypharmacology is the term coined for the interaction of drug molecules with

multiple targets and is responsible for the side effects and toxicities of drugs. The

advent of various in silico computational approaches would help to identify

multi-target activates and anticipate potential selectivity issues early in the itera-

tive drug design process. This would not only prevent costly failures but also

offer the possibility of identification of novel applications of existing drugs

through drug repurposing. These in silico approaches can be classified broadly

into ligand- and structure-based approaches, data mining and network systems

biology. This review intents to summarize the various computational techniques

that have been developed to study polypharmacology in the drug development

process. Polypharmacology has emerged as a new paradigm in drug discovery as

it promises to provide novel avenues to rationally design the next generation of

more effective but less toxic therapeutic agents.

Keywords

Polypharmacology · Off-targets · Multi-target · In silico · Drug discovery

T. R. Sahrawat (*) · R. C. Sobti

Centre for Bioinformatics and Structural Biology and Department of Biotechnology, Panjab

University Chandigarh, Chandigarh, India

e-mail: tammanna@pu.ac.in

# The Author(s), under exclusive license to Springer Nature Singapore Pte

Ltd. 2022

R. C. Sobti, N. S. Dhalla (eds.), Biomedical Translational Research,

https://doi.org/10.1007/978-981-16-9232-1_2

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