AI-Assisted Drug Design / by Shan Chang, Liangxu Xie.

Format:

Book

Author/Creator:

Chang, Shan.

Series:

Chemistry and Materials Science Series

Language:

English

Subjects (All):

Application software.

Artificial intelligence.

Machine learning.

Medical informatics.

Computer and Information Systems Applications.

Artificial Intelligence.

Machine Learning.

Health Informatics.

Local Subjects:

Computer and Information Systems Applications.

Artificial Intelligence.

Machine Learning.

Health Informatics.

Physical Description:

1 online resource (415 pages)

Edition:

1st ed. 2026.

Place of Publication:

Singapore : Springer Nature Singapore : Imprint: Springer, 2026.

Summary:

Drug discovery is a data-driven, knowledge-intensive, and labor-intensive field. Artificial intelligence (AI) has emerged as a powerful technology, capable of processing vast datasets and uncovering complex interactions. AI's application in pharmaceutical research and development (R&D) dates back to 1964, when Hansch introduced quantitative structure-activity relationships (QSAR). Since 2012, AI-assisted drug design has rapidly advanced with the rise of deep learning, now widely used across drug development stages, including target discovery, compound screening, lead optimization, drug-likeness analysis, and peptide design. AI-assisted drug design is increasingly seen as a key strategy in pharmaceutical R&D. Despite its potential, applying AI in pharmaceutical R&D requires integrating expertise from AI and drug research, posing challenges for newcomers due to its interdisciplinary nature. To address these challenges and meet the growing demand for educational resources, the authors wrote this book. The book consists of 18 chapters, organized into three sections: Basic Methods of Artificial Intelligence — This section covers core AI concepts, focusing on machine learning and deep learning methods such as support vector machines, decision trees, ensemble learning, random forests, k-nearest neighbors, and neural networks. The goal is to provide readers with foundational AI knowledge. Programming Development Environment — This section introduces Python and focuses on practical applications in pharmaceutical R&D. Readers will learn to set up deep learning frameworks like TensorFlow and PyTorch for AI-driven drug research. Fundamentals of AI-Assisted Drug Design — This section explores drug and protein databases, QSAR models, drug screening methods, molecular feature extraction, property prediction, and protein-ligand binding predictions, with practical examples illustrating AI's role in drug design.

Contents:

"Chapter 1: Introduction"

"Chapter 2: Machine Learning in Drug Design"

"Chapter 3: Support Vector Machines"

"Chapter 4: Decision Trees"

"Chapter 5: Random Forests"

"Chapter 6: k-Nearest Neighbors Algorithm"

"Chapter 7: Neural Networks"

"Chapter 8: Convolutional Neural Networks"

"Chapter 9: Generative Deep Learning"

"Chapter 10: Basics of Python Programming and Setting Up the Computing Environment"

"Chapter 11: Introduction to Common Databases"

"Chapter 12: Molecular Docking"

"Chapter 13: New Applications of QSAR in Deep Learning"

"Chapter 14: Feature Engineering of Molecules"

"Chapter 15: Predicting Drug Molecular Properties"

"Chapter 16: De Novo Molecular Generation"

"Chapter 17: Protein Structure Prediction"

"Chapter 18: Deep Learning Prediction of Protein-Molecule Binding".

Notes:

Print version record.

Description based on publisher supplied metadata and other sources.

ISBN:

9789819583645

OCLC:

1611145936