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Chemoinformatics Approaches to Virtual Screening
Chemoinformatics is broadly a scientific discipline encompassing the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. It is distinct from other computational molecular modeling approaches in that it uses unique representations of chemical structures in the form of multiple chemical descriptors; has its own metrics for defining similarity and diversity of chemical compound libraries; and applies a wide array of statistical, data mining and machine learning techniques to very large collections of chemical compounds in order to establish robust relationships between chemical structure and its physical or biological pr...
Practical Medicinal Chemistry with Macrocycles
Including case studies of macrocyclic marketed drugs and macrocycles in drug development, this book helps medicinal chemists deal with the synthetic and conceptual challenges of macrocycles in drug discovery efforts. Provides needed background to build a program in macrocycle drug discovery –design criteria, macrocycle profiles, applications, and limitations Features chapters contributed from leading international figures involved in macrocyclic drug discovery efforts Covers design criteria, typical profile of current macrocycles, applications, and limitations
Practical Chemoinformatics
Chemoinformatics is equipped to impact our life in a big way mainly in the fields of chemical, medical and material sciences. This book is a product of several years of experience and passion for the subject written in a simple lucid style to attract the interest of the student community who wish to master chemoinformatics as a career. The topics chosen cover the entire spectrum of chemoinformatics activities (methods, data and tools). The algorithms, open source databases, tutorials supporting theory using standard datasets, guidelines, questions and do it yourself exercises will make it valuable to the academic research community. At the same time every chapter devotes a section on development of new software tools relevant for the growing pharmaceutical, fine chemicals and life sciences industry. The book is intended to assist beginners to hone their skills and also constitute an interesting reading for the experts.
Computerworld
For more than 40 years, Computerworld has been the leading source of technology news and information for IT influencers worldwide. Computerworld's award-winning Web site (Computerworld.com), twice-monthly publication, focused conference series and custom research form the hub of the world's largest global IT media network.
Materials Informatics
Provides everything readers need to know for applying the power of informatics to materials science There is a tremendous interest in materials informatics and application of data mining to materials science. This book is a one-stop guide to the latest advances in these emerging fields. Bridging the gap between materials science and informatics, it introduces readers to up-to-date data mining and machine learning methods. It also provides an overview of state-of-the-art software and tools. Case studies illustrate the power of materials informatics in guiding the experimental discovery of new materials. Materials Informatics: Methods, Tools and Applications is presented in two parts?Methodolo...
Reviews in Computational Chemistry, Volume 11
Volume 11 Reviews in Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd The Theme of this Eleventh Volume is Computer-Aided Ligand Design and Modeling of Biomolecules. A Stellar Group of Scientists from Around the World Join in this Volume to Provide Tutorials for Beginners and Experts. Chapters 1 and 2 Take A Detailed Look at De Novo Design Methodologies for Discovering New Ligands which May Become Pharmaceuticals. Chapters 3 and 4 Cover the Methods and Applications of Three-Dimensional Quantitative Structure-Activity Relationships (3D-QSAR) Currently Used in Drug Discovery. Ways to Compute the Correct Lipophilic/Hydrophilic Behavior of Molecules are Taught in Chapter 5. Chapter ...
GPCRs: From Deorphanization to Lead Structure Identification
This book offers an insight into the approaches taken by industry and academia to address GPCRs and depict how mature this target class-oriented research has become in the last decade. Coverage also reflects the actual trends in the fast-emerging field of GPCR research in academia and industry. It is based on the international workshop GPCRs: From Deorphanisation to Lead Structure Identification, held in Berlin in May 2006.
Computational Approaches in Biotechnology and Bioinformatics
Volume 1 of Computational Approaches in Bioengineering—Computational Approaches in Biotechnology and Bioinformatics—explores many significant topics of biomedical engineering and bioinformatics in an easily understandable format. It explores recent developments and applications in bioinformatics, biomechanics, artificial intelligence (AI), signal processing, wearable sensors, biomaterials, cell biology, synthetic biology, biostatistics, prosthetics, big data, and algorithms. From applications of biomaterials in advanced drug delivery systems to the role of big data, AI, and machine learning in disease diagnosis and treatment, the book will help readers understand how these technologies a...
