Applications of Computational Tools in Drug Design and Development

By: S. N. Koteswara Rao G. and Rajasekhar Reddy Alavala

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Synopsis: This book provides a comprehensive overview of the role of computers and computational tools at different stages of drug discovery and development. Designed to meet the needs of a beginner to advanced learner, the book provides the information on the tools, how they work, with the latest reports on applications in drug design, drug delivery and building network pharmacology models. Part I explores the pharmacological aspects, covering computational simulation of drug delivery at the molecular level, modeling for formulation design, and the revolutionary use of computational fluid dynamics in pharmaceutical processes. Specific applications such as pharmaceutical die filling processes, inhalation aerosol-based targeted drug delivery, and the development of inhalation compounds using in silico modeling tools are discussed. The use of computational tools in cheminformatics and their application in preformulation perspectives for drug delivery are also included. Part II expands the scope to include solubility prediction, absorption prediction, protein binding prediction, bio-permeability prediction, toxicity prediction, and metabolism prediction. It covers the identification of potential sites of metabolism in lead molecules and computer-assisted simulation studies to understand drug-polymer interactions. Recent advances in drug likeness screening using software and online tools are also reviewed. Part III focuses on specific therapeutic areas.

Book Quality:: Publisher Quality
ISBN-13:: 9789819641543
Related ISBNs:: 9789819641536
Publisher:: Springer Nature Singapore
Date of Addition:: 06/21/25
Copyrighted By:: The Editor
Adult content:: No
Language:: English
Has Image Descriptions:: No
Categories:: Nonfiction, Science, Computers and Internet, Mathematics and Statistics, Medicine
Submitted By:: Bookshare Staff
Usage Restrictions:: This is a copyrighted book.
Edited by:: S.N. Koteswara Rao G.
Edited by:: Rajasekhar Reddy Alavala