Volume 1 Computational Drug Discovery: Molecular Simulation for Medicinal Chemistry

Book

Volume 1 Computational Drug Discovery

Molecular Simulation for Medicinal Chemistry

Edited by: Pooja A. Chawla , Dilpreet Singh , Kamal Dua , Muralikrishnan Dhanasekaran and Viney Chawla

Part of the multi-volume work

Computational Drug Discovery and Delivery

Language: English

Published/Copyright: 2024

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About this book

Computational methods and understanding computational models are important in modern drug discovery. The book focuses on computational approaches that can improve the development of in silico methodologies. It includes lead hit methods, docking algorithms, computational chiral compounds, structure-based drug design, GROMACS and NAMD, structural genomics, toxicity prediction, enzyme inhibitors and peptidomimetic therapeutics

Latest developments in computer-aided drug design.
Identification of molecular targets to fight drug Resistance.
Case studies.
Excellent read for researchers and students in the field of medicinal chemistry.

Author / Editor information

P. A. Chawla, BFUHS, India; D. Singh, CU, India; K. Dua, ARCCIM, Australia; M. Dhanasekaran, AU, USA; V. Chawla, UIPSR, India.

Topics

Publicly Available

Frontmatter
I

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Contents
V

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1 Historical development of computer-aided drug design
1
Arshdeep Singh, Rabin Debnath, Viney Chawla and Pooja A. Chawla

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2 Lead-hit-based methods for drug design and ligand identification
23
Gita Chawla and Tathagata Pradhan

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3 Virtual screening tools in ligand and receptor-based drug design
51
Gagandeep Kaur, Isha Rani, Prabodh Chander Sharma and Diksha Gulati

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4 State-of-the-art modeling techniques in performing docking algorithms and scoring
65
Pawan Kumar and Ajit Kumar

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5 Design of computational chiral compounds for drug discovery and development
81
Yash Chauhan, Ajay Sharma, Arya Lakshmi Marisatti, Neha Singh, Sahil Kumar and Kalicharan Sharma

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6 Role of integrated bioinformatics in structure-based drug design
91
Biswa Mohan Sahoo, Pooja Chawla, Subas Chandra Dinda, Narahari Narayan Palei, Bhupendra Singh and Bibhas Chandra Mohanta

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7 Molecular recognizable tools in X-ray crystallography in computer-aided drug design
133
Vipul Kumar, Sahil Kumar, Kalicharan Sharma and Rajesh K. Singh

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8 Design of target hit molecules using molecular dynamic simulations: special key aspects of GROMACS or Role of molecular dynamic simulations in designing a hit molecule for drug discovery
151
Disha Tewari, Priyanka Sharma, Shalini Mathpal, Kalpana Rawat, Tushar Joshi, Subhash Chandra and Veena Pande

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9 Computational prediction of drug-limited solubility and CYP450-mediated biotransformation
175
Anchal Sharma, Nitish Kumar, Jyoti, Aanchal Khanna and Preet Mohinder Singh Bedi

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10 Recent advancement in binding free-energy calculation
211
Abhimannu Shome, Chahat, Keshav Taruneshwar Jha, Pooja A. Chawla and Muralikrishnan Dhanasekaran

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11 Role of structural genomics in drug discovery
243
Anuradha Mehra, Vanktesh Kumar, Bhupinder Kapoor, Monica Gulati and Pankaj Wadhwa

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12 Unlocking therapeutic potential: computational approaches for enzyme inhibition discovery
295
Mohammad Ovais Dar, Aamir Tariq Malla, Zahid Ahmad Paul, Roohi Mohi-ud-din, Mubashir Hussain Masoodi, Pooja A. Chawla and Reyaz Hassan Mir

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13 Role of spectroscopy in drug discovery
319
Bhupender Nehra, Manoj Kumar, Pooja A. Chawla and Viney Chawla

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14 Computer-aided design of peptidomimetic therapeutics
351
Kannan Sadasivam, Venkata Surya Kumar Choutipalli and Lalitha Gummidi

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15 Developing safer therapeutic agents through toxicity prediction
379
Bhupender Nehra, Manoj Kumar, Pooja A. Chawla, Viney Chawla, Monika, Honey Goel and Imtiyaz Ahmed Najar

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16 Identifying prominent molecular targets in the fight against drug resistance
403
Bhupender Nehra, Manoj Kumar, Pooja A. Chawla, Viney Chawla and Sarita Pawar

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Index
429

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Publishing information

Pages and Images/Illustrations in book

eBook published on:

October 7, 2024

eBook ISBN:

9783111207117

Hardcover published on:

October 7, 2024

Hardcover ISBN:

9783111206691

Pages and Images/Illustrations in book

Front matter:

6

Main content:

433

Illustrations:

13

Coloured Illustrations:

69

Tables:

25

https://doi.org/10.1515/9783111207117

eBook ISBN: 9783111207117

Hardcover ISBN: 9783111206691

Keywords for this book

Computational Approaches; Artificial Intelligence; Machine learning; Drug Design; Medicinal Chemistry.

Audience(s) for this book

Researchers, students, R&D Scientists in medicinal chemistry.

Safety & product resources

Manufacturer information:
Walter de Gruyter GmbH
Genthiner Straße 13
10785 Berlin
productsafety@degruyterbrill.com

Volume 1 Computational Drug Discovery

Overview

About this book

Author / Editor information

Topics

Table of contents

Frontmatter

Contents

1 Historical development of computer-aided drug design

2 Lead-hit-based methods for drug design and ligand identification

3 Virtual screening tools in ligand and receptor-based drug design

4 State-of-the-art modeling techniques in performing docking algorithms and scoring

5 Design of computational chiral compounds for drug discovery and development

6 Role of integrated bioinformatics in structure-based drug design

7 Molecular recognizable tools in X-ray crystallography in computer-aided drug design

8 Design of target hit molecules using molecular dynamic simulations: special key aspects of GROMACS or Role of molecular dynamic simulations in designing a hit molecule for drug discovery

9 Computational prediction of drug-limited solubility and CYP450-mediated biotransformation

10 Recent advancement in binding free-energy calculation

11 Role of structural genomics in drug discovery

12 Unlocking therapeutic potential: computational approaches for enzyme inhibition discovery

13 Role of spectroscopy in drug discovery

14 Computer-aided design of peptidomimetic therapeutics

15 Developing safer therapeutic agents through toxicity prediction

16 Identifying prominent molecular targets in the fight against drug resistance

Index

Bibliographic data