Related Books

Elements of Chemoinformatics
Language: un
Pages: 180
Authors: Sudheer Bhagade
Type: BOOK - Published: 2014-01-01 - Publisher: LAP Lambert Academic Publishing

The primary application of cheminformatics is in the storage and search of information relating to chemical compounds. It uses techniques such as data mining, information storage etc. It uses techniques from many disciplines including computer science, mathematics, computational chemistry etc. to tackle these problems. This book aims at providing an
Language: en
Pages: 680
Authors: Johann Gasteiger, Thomas Engel
Categories: Science
Type: BOOK - Published: 2006-12-13 - Publisher: John Wiley & Sons

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. Edited by Johann Gasteiger and Thomas Engel, the book provides an introduction to the representation of molecular structures and reactions, data types and databases/data
Mathematical Chemistry and Chemoinformatics
Language: en
Pages: 520
Authors: Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski
Categories: Science
Type: BOOK - Published: 2013-12-12 - Publisher: Walter de Gruyter

More than 20 years of experience in molecular structure generation, from conceptualization through to applications Innovative, interdisciplinary text demonstrating example queries with software packages such as MOLGEN-online Detailed explanations on establishing QSPRs and QSARs as well as structure elucidation using mass spectrometry and structure generation. Aims and Scope This work
Molecular Descriptors for Chemoinformatics
Language: en
Pages: 1257
Authors: Roberto Todeschini, Viviana Consonni
Categories: Science
Type: BOOK - Published: 2009-10-30 - Publisher: John Wiley & Sons

The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an
Language: en
Pages: 524
Authors: Jürgen Bajorath
Categories: Medical
Type: BOOK - Published: 2004 - Publisher: Springer Science & Business Media

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,