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Author by: Tudor I. Oprea Language: en Publisher by: John Wiley & Sons Format Available: PDF, ePub, Mobi Total Read: 81 Total Download: 102 File Size: 48,5 Mb Description: This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process. With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools -- from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition.
An invaluable resource for drug developers and medicinal chemists in academia and industry. Author by: Andrew R.
Leach Language: en Publisher by: Springer Science & Business Media Format Available: PDF, ePub, Mobi Total Read: 82 Total Download: 784 File Size: 40,8 Mb Description: This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field.
The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature. Author by: Johann Gasteiger Language: en Publisher by: John Wiley & Sons Format Available: PDF, ePub, Mobi Total Read: 10 Total Download: 606 File Size: 41,5 Mb Description: This first work to be devoted entirely to this increasingly important field, the 'Textbook' provides both an in-depth and comprehensive overview of this exciting new area.