Chemoinformatics basic concepts and methods

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chemoinformatics basic concepts and methods

Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery by Jurgen Bajorath

Well-recognized pioneers and investigators from diverse professional environments survey the key concepts in the field, describe cutting-edge methods, and provide exemplary pharmaceutical applications. The authors explain the theory behind the crucial concepts of molecular similarity and diversity, describe the challenging efforts to use chemoinformatics approaches to virtual and high-throughput screening, and illuminate the latest developments in multidimensional QSAR analysis. Other topics of interest include the use of partitioning algorithms and classification methods for analyzing large compound databases, screening sets, and virtual screening for active molecules; different approaches to target class-specific library design; and the generation of a novel class of molecular surface properties descriptors that can be readily calculated from 2D representations of molecular structures. Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery illuminates the conceptual and methodological diversity of this rapidly evolving field and offers instructive examples of cutting-edge applications in the drug discovery process.
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Intro to Chemical Databases and Chemoinformatics

Chemoinformatics: Basic Concepts and Methods

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Chemoinformatics : Basic Concepts and Methods. Thomas Engel , Johann Gasteiger. This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics. The textbook offers a very clear and didactical structure, starting from the basics and the theory, before going on to provide an overview of the methods. Learning is now even easier thanks to exercises at the end of each section or chapter. Software tools are explained in detail, so that the students not only learn the necessary theoretical background, but also how to use the different software packages available. For Master and PhD students in chemistry, biochemistry and computer science, as well as providing an excellent introduction for other newcomers to the field.

It seems that you're in Germany. We have a dedicated site for Germany. In the post-genomic era, the role informatics technologies plays in chemical and pharmaceutical research has become increasingly important in data management and lead-compound identification. In Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery, well-recognized pioneers and investigators from diverse professional environments survey the key concepts in the field, describe cutting-edge methods, and provide exemplary pharmaceutical applications. The authors explain the theory behind the crucial concepts of molecular similarity and diversity, describe the challenging efforts to use chemoinformatics approaches to virtual and high-throughput screening, and illuminate the latest developments in multidimensional QSAR analysis. Other topics of interest include the use of partitioning algorithms and classification methods for analyzing large compound databases, screening sets, and virtual screening for active molecules; different approaches to target class-specific library design; the generation of novel classes of molecular descriptors; and Web-based tools for chemical database access and management. Also presented are different methods for describing molecular chirality and conformational parameters and for predicting the drug-like character and basic ADME properties of compounds based on modeling their putative interactions with cytochrome P isoforms.

Purchase this Book. This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics. The textbook offers a very clear and didactical structure, starting from the basics and the theory, before going on to provide an overview of the methods. Learning is now even easier thanks to exercises at the end of each section or chapter. Software tools are explained in detail, so that the students not only learn the necessary theoretical background, but also how to use the different software packages available. For Master and PhD students in chemistry, biochemistry and computer science, as well as providing an excellent introduction for other newcomers to the field. Please note that to comment on an article you must be registered and logged in.

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