32 Best Books on Drug Design

We have compiled a list of the Best Reference Books on Drug Design, which are used by students of top universities, and colleges. This will help you choose the right book depending on if you are a beginner or an expert. Here is the complete list of Drug Design Books with their authors, publishers, and an unbiased review of them as well as links to the Amazon website to directly purchase them. If permissible, you can also download the free PDF books on Drug Design below.

1. Drug Design and Development

 
1."Organic Chemistry of Drug Design and Drug Action" by Silverman
“Organic Chemistry of Drug Design and Drug Action” Book Review: This book focuses on the principles of physical organic chemistry and the mechanisms that explain the actions of drugs, providing a comprehensive understanding of various drug molecules. The book has undergone significant changes in format and content over the past decade, while maintaining the popular approach of previous editions. It is intended for undergraduate and graduate chemistry students studying medical or pharmaceutical chemistry, as well as research chemists and biochemists working in the biotechnology and pharmaceutical sectors.

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2."Theory of Drug Development" by Eric B Holmgren
“Theory of Drug Development” Book Review: The book offers a comprehensive quantitative approach to comprehend drug development, which extends beyond a mere description of statistical features in single studies. From the perspectives of both drug manufacturers and regulatory agencies, it delves into the drug production process, presenting a systematic approach to addressing issues and complexities by quantifying various concepts associated with drug development.

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3."Active Pharmaceutical Ingredients: Development, Manufacturing, and Regulation" by Stanley Nusim
“Active Pharmaceutical Ingredients: Development, Manufacturing, and Regulation” Book Review: This book covers a range of topics related to the development, manufacture, and regulation of APIs, including safety, efficacy, environmental and regulatory requirements, multi-purpose flexible design facilities, and the recent shift of API manufacturing from the U.S. and Europe to countries like India and China.

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4."Biopharmaceutical Drug Design and Development" by Susanna Wu-Pong and Yon Rojanasakul
“Biopharmaceutical Drug Design and Development” Book Review: This book provides a detailed review of the newest biopharmaceutical drugs, including in-vivo monoclonal antibodies, cytokines, growth factors, enzymes, immunomodulators, thrombolytics, immunotherapies, and vaccines. It also examines new and emerging technologies and provides a study of the Human Genome Project.

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5."A Textbook of Drug Design and Development" by Povl Krogsgaard-Larsen and Tommy Liljefors
“A Textbook of Drug Design and Development” Book Review: This book offers an overview of drug discovery topics and follows the various phases of drug design, from the initial analysis of the relationship between structure and action to the final clinical assessment and registration processes. The book covers the design of drugs for specific cellular aspects, such as ion channels and receptors, as well as specific drug groups like peptidomimetics, antivirals, and anticancer agents. Additionally, it explores the use of gene technology in pharmaceutical research and drug delivery enhancement.

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6."New Drug Development: Design, Methodology, and Analysis" by J Rick Turner
“New Drug Development: Design, Methodology, and Analysis” Book Review: This book provides an introduction to the study design principles and statistical practices necessary for pharmaceutical sciences, clinical trials, and evidence-based medicine. It aims to help readers understand how drug developers prepare and analyze their drug development, and the content is presented in a manner that is both accessible to readers with limited research experience and suitable for self-teaching.

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7."Drug Metabolism in Drug Design and Development" by Donglu Zhang and Mingshe Zhu
“Drug Metabolism in Drug Design and Development” Book Review: This book explores the creation of new therapeutic entities and covers a range of topics, including the metabolism of drugs, the role of drug metabolism in the pharmaceutical sector, and analytical techniques. It explains practical considerations such as the data needed, experimental design, analytical methods, interpretation and application of data, as well as facts, common protocols, comprehensive experimental designs, implementations, and technique limitations. The book is intended for drug metabolism researchers and other practitioners involved in preclinical drug discovery and development.

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8."Drug Metabolism: Databases and High-Throughput Testing During Drug Design and Development" by International Union of Pure and Applied Chemistry and P W Erhardt
“Drug Metabolism: Databases and High-Throughput Testing During Drug Design and Development” Book Review: This book focuses on metabolism databases and their use in the development of new drugs, providing a detailed analysis of previous case studies and data on drug metabolism, as well as an overview of current data management patterns and new products in this area. The book is divided into three parts: case studies, new directions, and emerging products. It demonstrates how databases of metabolism can be built and used in a synergistic way to partner with enhanced-throughput methodologies.

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2. Computer Aided Drug Designing

 
1."Drug Designing:Homology modeling of PKC inhibitors: Computer Aided Drug designing through Homology modling of PKC dalta,known to be important class of enzyme as drug target" by Waseem Akhtar Shamshari
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2."Computer Assisted Drug Designing" by Pushpendra Kumar Vishwakarma and Vikash Gupta
“Computer Assisted Drug Designing” Book Review: The book introduces the principles and methods of computational drug design, covering a wide range of topics such as virtual screening, molecular docking, molecular dynamics simulations, and pharmacophore modeling. It also discusses the applications of computer-aided drug design in drug discovery, including the identification of lead compounds, optimization of drug candidates, and the prediction of drug toxicity. The book is useful for students and researchers in the field of drug design and discovery.

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3."Analog and Structural Drug Designing on Swine Flu Inhibitors" by Yanamala Pradeep
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4."Bioinformatics of Non Small Cell Lung Cancer and the Ras Proto-Oncogene (SpringerBriefs in Applied Sciences and Technology)" by Amita Kashyap and D Bujamma
“Bioinformatics of Non Small Cell Lung Cancer and the Ras Proto-Oncogene (SpringerBriefs in Applied Sciences and Technology)” Book Review: The focus of this book is on the extensive role of the RAS subfamily, consisting of a group of proteins, in the development of cancer. Specifically, the overexpression of cancer-causing genes such as M-ras is triggered by this subfamily, which contributes to the formation of tumours in the lungs. This book is a valuable resource for those involved in the fields of pharmacogenomics and pharmacoinformatics.

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5."Simulation for Designing Clinical Trials: A Pharmacokinetic-Pharmacodynamic Modeling Perspective (Drugs and the Pharmaceutical Sciences)" by Hui Kimko and Stephen B Duffull
“Simulation for Designing Clinical Trials: A Pharmacokinetic-Pharmacodynamic Modeling Perspective (Drugs and the Pharmaceutical Sciences)” Book Review: This book presents a straightforward approach to utilizing simulation as an experiment. It provides guidance on how to select clinical trial designs based on their likelihood of success and how to compute the trial’s sensitivity. Additionally, the book covers the relationship between dosing schedules and patient response in the population.

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6."Computer Aided Drug Design in Industrial Research (Ernst Schering Foundation Symposium Proceedings)" by R Franke and E C Herrmann
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7."Computer Aided Design of Drugs Against Thymidine Kinase of Hsv-1" by Yata Vinod Kumar and Kumar Rahul
“Computer Aided Design of Drugs Against Thymidine Kinase of Hsv-1” Book Review: This book offers a comprehensive understanding of the fundamental methods of bioinformatics for drug design. The development and discovery of small molecule inhibitors of Herpes Simplex Virus-1 (HSV-1) thymidine kinase has the potential to aid in the treatment of cancer. Free software such as Autodock, Dock Cannon, CUPSAT, Chimera, and Avogadro was utilized for drug design.

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8."Chemoinformatics Approaches to Virtual Screening" by Weifan Zheng and Jurgen Bajorath
“Chemoinformatics Approaches to Virtual Screening” Book Review: This book covers the complete process of chemical information, including design, creation, organization, management, retrieval, analysis, dissemination, visualization, and use. It utilizes unique chemical structure representations, differentiating it from other statistical molecular modeling methods. The book addresses a wide range of issues in chemistry and biology.

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9."Computer-Aided Drug Discovery (Methods in Pharmacology and Toxicology)" by Wei Zhang
“Computer-Aided Drug Discovery (Methods in Pharmacology and Toxicology)” Book Review: This book explores computer-aided drug discovery (CADD), a crucial component of modern drug discovery programs that optimizes bioactive compounds for new drug development. The focus is on traditional approaches used in the initial stages of drug development. Additionally, the book provides detailed descriptions of various CADD methods, along with step-by-step, easily reproducible computational protocols.

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10."Computer-Aided Drug Design: Methods and Applications" by T J Perun and C L Propst
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3. Molecular Modelling and Drug Design

 
1."Molecular Modelling and Drug Design" by K Anand Solomon
“Molecular Modelling and Drug Design” Book Review: This book serves as an introduction to the concepts of molecular modeling and drug design, which involve the use of in silico techniques to identify biological molecules that can effectively treat diseases. Molecular modeling is the scientific practice of simulating chemical or biological systems using computational methods to gain a better understanding of the underlying processes. Computer models are created using mathematical equations and experimental knowledge, allowing researchers to investigate the specific interactions between molecules at a molecular level.

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2."Molecular Modelling and Drug Design (Topics in Molecular and Structural Biology)" by Vintner
“Molecular Modelling and Drug Design (Topics in Molecular and Structural Biology)” Book Review: This book presents a range of novel ideas and approaches for drug modeling in everyday applications, encouraging readers to explore new avenues for modeling tools beyond traditional ideologies. It provides insight into future trends in computer-aided drug design, which is an ever-expanding field that plays a critical role in drug discovery.

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3."Guidebook on Molecular Modelling in Drug Design" by Cohen
“Guidebook on Molecular Modelling in Drug Design” Book Review: This book is designed for advanced students and professionals in the field of computer-assisted modeling for drug design and discovery. It examines molecular structure and its correlation with pharmacological reactions, demonstrating how molecular modeling is becoming an essential tool for understanding the three-dimensional aspects of drug-receptor interactions. It is also appropriate for medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists.

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4."Structure-Based Drug Design: Experimental and Computational Approaches" by P W Codding
“Structure-Based Drug Design: Experimental and Computational Approaches” Book Review: This book emphasizes the importance of collaboration and an integrative approach in the complex field of drug design. It introduces X-ray crystallographic and computational approaches and provides illustrations of their implementation, including molecular modeling and homology modeling. It also covers molecular dynamics, QSAR, and database analysis, and includes thought-provoking questions to encourage the design of new and improved pharmaceuticals.

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5."Computational Pharmaceutics: Application of Molecular Modeling in Drug Delivery (Advances in Pharmaceutical Technology)" by Defang Ouyang and Sean C Smith
“Computational Pharmaceutics: Application of Molecular Modeling in Drug Delivery (Advances in Pharmaceutical Technology)” Book Review: This book explains the modeling of various drug delivery systems, such as cyclodextrins, solid dispersions, polymeric drug delivery systems, liposomes, and protein/peptide formulations. It also covers polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelles, non-viral gene delivery systems, carbon nanotube-based drug delivery systems, and layered double hydroxides (LDHs) drug delivery systems. It provides a comprehensive and organized introduction to computational pharmaceutics at introductory, advanced, and specialist levels.

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6."Handbook of Research on Molecular Docking-Based Drug Design and Discovery (Advances in Chemical and Materials Engineering)" by Siavoush Dastmalchi
“Handbook of Research on Molecular Docking-Based Drug Design and Discovery (Advances in Chemical and Materials Engineering)” Book Review: This book focuses on the development of pharmaceutical design and computational approaches in the field of molecular docking. It highlights the theoretical framework and emerging research in computer-assisted drug design and is aimed at professionals, researchers, medical chemists, and pharmaceutical experts. It is also suitable for students interested in innovative implementations and findings in the areas of computational chemistry and pharmaceutical sciences.

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4. Silico Drug Design

 
1."In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications" by Claudio N Cavasotto
“In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications” Book Review: This book is divided into three parts with a total of 18 chapters that cover current methodological strategies in computer-aided drug discovery and design, the physico-chemical foundation of these methods, the latest developments, and the challenges ahead. In addition to presenting a large number of real-world applications, this book assumes a knowledge of physical principles and molecular modeling. It is suitable for academic and industrial researchers in the field, as well as for students studying molecular modeling and drug discovery.

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2."In Silico Medicinal Chemistry: Computational Methods to Support Drug Design (Theoretical and Computational Chemistry Series)" by Nathan Brown
“In Silico Medicinal Chemistry: Computational Methods to Support Drug Design (Theoretical and Computational Chemistry Series)” Book Review: The book explores various methodical applications in silico medicinal chemistry, including computational tools like chemoinformatics, molecular modeling, and computational chemistry. Additionally, the book explains molecular representations and their descriptors, statistical learning methods, and their applications. This book is ideal for researchers new to the fields of chemoinformatics, molecular modeling, and computational chemistry.

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3."Bioinformatics and Drug Discovery (Methods in Molecular Biology)" by Richard S Larson
“Bioinformatics and Drug Discovery (Methods in Molecular Biology)” Book Review: The book describes a collection of readily reproducible bioinformatic methods to advance the drug discovery process, from gene identification to protein modeling, and identifying specific drug candidates. It also explains the analysis of genes as potential drug targets, virtual screening, in silico protein design, and cheminformatics. This book offers various theoretical and practical solutions and is useful for those seeking to learn about Bioinformatics and Drug Discovery.

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4."Vaccine Design: Methods and Protocols: Volume 1: Vaccines for Human Diseases (Methods in Molecular Biology)" by Sunil Thomas
“Vaccine Design: Methods and Protocols: Volume 1: Vaccines for Human Diseases (Methods in Molecular Biology)” Book Review: This book provides a step-by-step protocol for designing and developing vaccines, offering in-depth knowledge for developing vaccines against infectious bacteria, viruses, fungi, and parasites for both humans and animals. The book also discusses the impact of vaccines on diseases, the immunological mechanisms of vaccines, future challenges for vaccinologists, and current trends in vaccinology. It covers the design of human vaccines for viral, bacterial, fungal, parasitic, and prion diseases, as well as vaccines for drug abuse, allergy, and tumor vaccines. This book is an excellent resource for those seeking to learn about vaccine design.

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5."In Silico Models for Drug Discovery (Methods in Molecular Biology)" by Sandhya Kortagere
“In Silico Models for Drug Discovery (Methods in Molecular Biology)” Book Review: The book covers the role of in silico models in understanding infectious diseases and developing novel therapeutics to treat them. It explains novel antimicrobial targets, methods for interpreting polypharmacology-based drug target networks, and molecular dynamics techniques used to compute the binding energies of drugs to their target proteins. This book is useful for both professionals and novices involved in the study and treatment of infectious diseases.

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6."Developability of Biotherapeutics: Computational Approaches" by Sandeep Kumar and Satish Kumar Singh
“Developability of Biotherapeutics: Computational Approaches” Book Review: The book is divided into two sections. The first section discusses the principles and applications of computational approaches toward discovering and developing biopharmaceutical drugs, while the second explains the best practices in developability assessments of early-stage biopharmaceutical drug candidates. The book also discusses the solutions required to improve the success rate of translating biologic drug candidates into products available in the clinic. This book is a valuable resource for those in the field of Biotherapeutics.

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7."Recent Advances in Computational Drug Design Studies: The Application of In Silico Methodologies on Bioactive Cannabinoid and Fullerene Derivatives" by SERDAR DURDAGI
“Recent Advances in Computational Drug Design Studies: The Application of In Silico Methodologies on Bioactive Cannabinoid and Fullerene Derivatives” Book Review: This is a comprehensive book focusing on the application of in silico methodologies in the design and development of bioactive cannabinoid and fullerene derivatives. The book covers topics such as drug discovery, pharmacophore modeling, molecular docking, molecular dynamics simulations, and quantum chemical calculations. The book provides valuable insights into the latest advances in computational drug design and its applications in the development of novel therapeutic agents.

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8."Multi-Scale Approaches in Drug Discovery: From Empirical Knowledge to In silico Experiments and Back" by Alejandro Speck-Planche
“Multi-Scale Approaches in Drug Discovery: From Empirical Knowledge to In silico Experiments and Back” Book Review: The book provides an introduction to multi-scale approaches, profiling drug binding by thermodynamics, machine learning for predicting enzyme sub-classes, and multitasking models for computer-aided design and virtual compound screening. It also explains Flavonoids as multi-target compounds. The book offers various practical solutions and compiles the results of various research works. It is suitable for those studying multi-scale approaches in drug discovery.

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We have put a lot of effort into researching the best books on Drug Design and came out with a recommended list and their reviews. If any more book needs to be added to this list, please email us. We are working on free pdf downloads for books on Drug Design and will publish the download link here. Fill out this Drug Design books pdf download" request form for download notification.

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