Best Reference Books – Chemoinformatics and Computational Medicinal Chemistry

We have compiled the list of Top 10 Best Reference Books on Chemoinformatics and Computational Medicinal Chemistry subject. These books are used by students of top universities, institutes and colleges. Here is the full list of top 10 best books on Chemoinformatics and Computational Medicinal Chemistry along with reviews.

Kindly note that we have put a lot of effort into researching the best books on Chemoinformatics and Computational Medicinal Chemistry subject and came out with a recommended list of top 10 best books. The table below contains the Name of these best books, their authors, publishers and an unbiased review of books on "Chemoinformatics and Computational Medicinal Chemistry" as well as links to the Amazon website to directly purchase these books. As an Amazon Associate, we earn from qualifying purchases, but this does not impact our reviews, comparisons, and listing of these top books; the table serves as a ready reckoner list of these best books.

1. “Computational Medicinal Chemistry Set” by Royal Society of Chemistry

“Computational Medicinal Chemistry Set” Book Review: The in-depth content provided in this set of books will be useful for all the professionals in the pharmaceutical industry, and undergraduates/postgraduates interested to learn molecular interactions and the discovery of drugs. These set of books provide the present-day information on harnessing quantitative and computational methods for analysis, prediction and the optimisation process. The topics covered in the book structure-based design, molecular modelling, simulation and various statistical models. In particular the book set consists of: first part is the drug design strategies which consists of quantitative approaches; second part consists of computational approaches to nuclear receptors; third part covers physico-chemical and computational approaches and drug discovery, fourth part explains efficient designing of safe nanomaterials as innovative merge of computational approaches and experimental techniques; and approach towards drug discovery in ligand-protein interactions.

2. “Computational Medicinal Chemistry for Drug Discovery” by Jan P Tollenaere

“Computational Medicinal Chemistry for Drug Discovery” Book Review: The book is written according to the requirements of those who want to learn molecular interactions and drug discovery. Observing computational chemistry’s proven value to the introduction of new medicines, The book explains the techniques which are most often utilized by industries for the design of ligands. There are contributions made in the book by more than 50 renowned scientists Topics covered in the book include computational medicinal chemistry for drug discovery surveys molecular structure computation, intermolecular behavior, interaction between ligand and receptor, and modelling responding to market demands in its selection. This book closely explains molecular mechanics, semi-empirical methods, quantum chemistry based on wave function, density functional theory, generation of 3-D structure and other hybrid methods.

3. “In Silico Medicinal Chemistry: Computational Methods to Support Drug Design (Theoretical and Computational Chemistry Series)” by Nathan Brown and Jonathan Hirst

“In Silico Medicinal Chemistry: Computational Methods to Support Drug Design (Theoretical and Computational Chemistry Series)” Book Review: The book serves as a ready reference for researchers who are new to the field of chemoinformatics, computational chemistry and molecular modelling. The book covers various computational tools in drug design and uses techniques from these fields, and explores the methodologies and applications in the silico medicinal chemistry. The book is basically divided into four parts: the first section of the book explains molecular representation methods in computing with reference to chemical structure, along with common structure file formats; the second section briefs about the frequently used classes of molecular descriptors; the third unit explains the various statistical learning methods using chemical structure data including topics like similarity searching, clustering and diversity selection, ligand docking, virtual library design and de novo design; and the last unit explains the application of these methods at the different stages of drug discovery, from target ID, through hit finding and hit-to-lead, to lead optimisation.

4. “Chemoinformatics: Theory, Practice, and Products” by Barry A Bunin and Brian Siesel

“Chemoinformatics: Theory, Practice, and Products” Book Review: This book will be helpful for all the researchers from the pharmaceutical and chemical industries, graduate students, academic investigators and expert computational scientists who wish to stay up to date. The book is intended to provide computational scientists, chemists and other biologists with the in-depth theory along with complete practical experience in the field of new-age Chemoinformatics and drug discovery informatics technologies. The book also helps to determine the right Chemoinformatics technology to use.Topics covered include molecular modelling, reactions, spectra, structural-activity relationships associated with chemicals. The book also summarizes the currently available, state-of-the-art, commercial Chemoinformatics products, mainly focussing on the databases, toolkits and various other modelling technologies used for designing drug discovery.

5. “Chemoinformatics in Drug Discovery, Volume 23 (Methods and Principles in Medicinal Chemistry)” by Tudor I Oprea and Raimund Mannhold

“Chemoinformatics in Drug Discovery, Volume 23 (Methods and Principles in Medicinal Chemistry)” Book Review: The book is written according to the requirements of computational scientists, medicinal chemists, and biologists to help them find the right technology. This is a practical handbook which fully explains the new-age integrated approach towards rational drug design. Numerous chemoinformatics specialists from large pharmaceutical industries, chemoinformatics service providers and academia reveal certainties that can be brought into existence by harnessing the power of computational methods for this process of drug discovery. The book describes the successful application of these computational tools to real-life problems and provides a solution to the problems which are frequently encountered. The book also shows how each and every step of the drug discovery pipeline can be optimized and pushed forward by using these chemoinformatics tools and methodology varying from managing of the compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition.

6. “Tutorials in Chemoinformatics” by Alexandre Varnek

“Tutorials in Chemoinformatics” Book Review: This book contains a total of 30 tutorials and more than 100 exercises on the topic of chemoinformatics and is well supported by an online software along with data sets. The book serves as a ready reference for undergraduate and graduate students along with industrial/medicinal chemists and academic researchers who wish to learn more in the field. The topics covered include data correction and its standardization, development and use of chemical databases, structural encoding by molecular descriptors, text strings and binary fingerprints, design of diverse and focused libraries, data analysis and visualization of chemicals, structure-property/activity modeling (QSAR/QSPR), Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces, 3D pharmacophores modeling and pharmacological profiling with the use of shape analysis, protein-ligand docking and applying algorithms in a high-level programming language.

7. “An Introduction to Chemoinformatics” by Andrew R Leach and V J Gillet

“An Introduction to Chemoinformatics” Book Review: The in-depth content provided in the book will be useful for final-year undergraduates, graduate students and other scientists/professionals in the field. For going through the contents of the book there is no prerequisite knowledge required. There are various examples and case studies are used along with the theory portion to give a better understanding of the concepts. Initially the book provides an introduction to the major techniques involved in chemoinformatics as it draws upon techniques from various disciplines which include mathematics, computer science, computational chemistry and data visualisation to handle all these problems. The book is basically divided into two parts: the first unit provides the representation of 2D and 3D molecular structures, calculating the molecular descriptors and the construction of mathematical models; the second unit explains other useful topics like molecular similarity and diversity, analysing large data sets, virtual screening and design of libraries.

8. “Practical Chemoinformatics” by Muthukumarasamy Karthikeyan and Renu Vyas

“Practical Chemoinformatics” Book Review: Chemoinformatics is prepared to affect our life incredibly for the most part in the fields of substance, clinical and material sciences. This book is written in a basic clear style to pull in light of a legitimate concern for the students who wish to dominate chemoinformatics as a subject. The points picked cover the whole range of chemoinformatics exercises (techniques, information and instruments). The calculations, open source data sets, instructional exercises supporting the theoretical part utilizing standard datasets, rules, questions and practice activities will make it significant to the academic research community. Simultaneously every part commits a segment on improvement of new programming devices important for the developing drug, fine chemicals and life sciences industry. The book is expected to help novices to sharpen their abilities and furthermore establish a fascinating interest for the specialists.

9. “Chemoinformatics: Advanced Control and Computational Techniques” by Hossein G Gilani and Katia G Samper

“Chemoinformatics: Advanced Control and Computational Techniques” Book Review: The book gives a significant comprehension of the principle computational procedures utilized for preparing chemical and biological structural data. The theoretical foundation to various strategies is presented. General data analysis methods and assessment of the application strategies in the industry are introduced, alongside ongoing practices and momentum research. The book additionally gives practical experience of economically accessible frameworks and incorporates limited scope chemoinformatics-projects. The book offers content for academics, analysts,engineering and designing experts. Parts range from new techniques to novel utilizations of existing strategies and help give a comprehension of the material or structural behavior of new and progressed frameworks. It covers inventive sections for the development of instructive, logical, and modern examination exercises among chemical engineers along with the most recent inclusion of substance databases and the improvement of new computational strategies and effective calculations,algorithms for chemical programming and synthetic designing.

10. “Mathematical Chemistry and Chemoinformatics: Structure Generation, Elucidation and Quantitative Structure-Property Relationships” by Adalbert Kerber and Reinhard Laue

“Mathematical Chemistry and Chemoinformatics: Structure Generation, Elucidation and Quantitative Structure-Property Relationships” Book Review: This work gives a prologue to numerical displaying of particles and the subsequent applications (structure making, explanation, QSAR/QSPR and so forth) Most scientific experts have tried different things with some product that addresses particles in an electronic structure, and such models and applications are of expanding interest in assorted and developing fields, for example, drug disclosure, ecological science and metabolomics. Besides, structure generation stays the best way to methodically make particles that are not (yet) present in our data set. This book begins with the introduction of mathematical hypothesis behind representation of particles, clarifying chemical ideas in numerical terms and giving activities that can be finished on the web. The later sections of the book covers mostly the application part, with clarifications on QSPR and QSAR examinations and lastly structure explanation consolidating mass spectrometry and structure/design generation. This book is pointed specifically at the users of structure generation strategies and respective procedures, yet additionally for those keen on instructing and learning mathematical science, and for design programmers in this field of chemoinformatics.

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