Title
Current trends in computational modeling for drug discovery / Supratik Kar, Jerzy Leszczynski, editors.
ISBN
9783031338717 (electronic bk.)
3031338715 (electronic bk.)
9783031338700
3031338707
Published
Cham : Springer, 2023.
Language
English
Description
1 online resource (xv, 301 pages) : illustrations (some color).
Other Standard Identifiers
10.1007/978-3-031-33871-7 doi
Call Number
RM301.25
Dewey Decimal Classification
615.190113
Summary
This contributed volume offers a comprehensive discussion on how to design and discover pharmaceuticals using computational modeling techniques. The different chapters deal with the classical and most advanced techniques, theories, protocols, databases, and tools employed in computer-aided drug design (CADD) covering diverse therapeutic classes. Multiple components of Structure-Based Drug Discovery (SBDD) along with its workflow and associated challenges are presented while potential leads for Alzheimer's disease (AD), antiviral agents, anti-human immunodeficiency virus (HIV) drugs, and leads for Severe Fever with Thrombocytopenia Syndrome Virus (SFTSV) disease are discussed in detail. Computational toxicological aspects in drug design and discovery, screening adverse effects, and existing or future in silico tools are highlighted, while a novel in silico tool, RASAR, which can be a major technique for small to big datasets when not much experimental data are present, is presented. The book also introduces the reader to the major drug databases covering drug molecules, chemicals, therapeutic targets, metabolomics, and peptides, which are great resources for drug discovery employing drug repurposing, high throughput, and virtual screening. This volume is a great tool for graduates, researchers, academics, and industrial scientists working in the fields of cheminformatics, bioinformatics, computational biology, and chemistry.
Note
Includes index.
Access Note
Access limited to authorized users.
Source of Description
Online resource; title from PDF title page (SpringerLink, viewed July 5, 2023).
Series
Challenges and advances in computational chemistry and physics ; 35. 2542-4483
Available in Other Form
Print version: 9783031338700
SBDD and its challenges
In silico discovery of class IIb HDAC inhibitors: The state of art
Role of computational modelling in drug discovery for Alzheimer's disease
Computational Modeling in the Development of Antiviral Agents
Targeted computational approaches to identify potential inhibitors for Nipah virus
Role of Computational Modelling in Drug Discovery for HIV
Recent insight of the emerging severe fever with thrombocytopenia syndrome virus: drug discovery, therapeutic options, and limitations
Computational toxicological aspects in drug design and discovery, screening adverse effects
Read-Across and RASAR tools from the DTC Laboratory
Databases for Drug Discovery and Development.
