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An Introduction To Chemoinformatics

Author: Andrew R. Leach
Publisher: Springer Science & Business Media
ISBN: 9781402062902
Size: 75.18 MB
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Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation. This text aims to provide an introduction to the major techniques of chemoinformatics.


Author: Jürgen Bajorath
Publisher: Springer Science & Business Media
ISBN: 1592598021
Size: 30.98 MB
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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. Understand the key concepts and novel methods behind chemoinformatics See cutting-edge chemoinformatic methods applied to the drug discovery process Appreciate the conceptual and methodological diversity of chemoinformatics Master the basics of machine learning, library design, and ADME modeling.


Author: Johann Gasteiger
Publisher: John Wiley & Sons
ISBN: 3527606505
Size: 62.77 MB
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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 sources, search methods, methods for data analysis as well as such applications as structure elucidation, reaction simulation, synthesis planning and drug design. A "hands-on" approach with step-by-step tutorials and detailed descriptions of software tools and Internet resources allows easy access for newcomers, advanced users and lecturers alike. For a more detailed presentation, users are referred to the "Handbook of Chemoinformatics", which will be published separately. Johann Gasteiger is the recipient of the 1991 Gmelin-Beilstein Medal of the German Chemical Society for Achievements in Computer Chemistry, and the Herman Skolnik Award of the Division of Chemical Information of the American Chemical Society (ACS) in 1997. Thomas Engel joined the research group headed by Johann Gasteiger at the University of Erlangen-Nuremberg and is a specialist in chemoinformatics.

Chemoinformatics In Drug Discovery

Author: Tudor I. Oprea
Publisher: John Wiley & Sons
ISBN: 3527604200
Size: 48.34 MB
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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.

Chemometrics And Chemoinformatics

Author: Barry K. Lavine
Publisher: An American Chemical Society Publication
Size: 71.42 MB
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Chemometrics and Chemoinformatics gives chemists and other scientists an introduction to the field of chemometrics and chemoinformatics. Chemometrics is an approach to analytical chemistry based on the idea of indirect observation. Measurements related to the chemical composition of a substance are taken, and the value of a property of interest is inferred from them through some mathematical relation. Basically, chemometrics is a process. Measurements are made, data is collected, and information is obtained to periodically assess and acquire knowledge. This, in turn, has led to a new approach for solving scientific problems: (1) measure a phenomenon or process using chemical instrumentation that generates data inexpensively, 92) analyze the multivariate data, (3) iterate if necessary, (4) create and test the model, and (5) develop fundamental multivariate understanding of the process. Chemoinformatics is a subfield of chemometrics, which encompasses the analysis, visualization, and use of chemical structural information as a surrogate variable for other data or information. The boundaries of chemoinformatics have not yet been defined. Only rcently has this term been coined. Chemoinformatics takes advantage of techniques from many disciplines such as molecular modeling, chemical information, and computational chemistry. The reason for the interest in chemoinformatics is the development of experimental techniques such as combinatorial chemistry and high-throughput screening, which require a chemist to analyze unprecedented volumes of data. Access to appropriate algorithms is crucial if such experimental techniques are to be effectively exploited for discovery. Many chemisty want to use chemoinformatic methods in their work but lack the knowledge to decide what techniques are the most appropriate.

Corporate Semantic Web

Author: Börteçin Ege
Publisher: Springer-Verlag
ISBN: 3642548865
Size: 53.33 MB
Format: PDF
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Corporate Semantic Web – hierbei geht es um semantische Anwendungen, deren Einsatz für Kunden und Mitarbeiter von Unternehmen konkret Nutzen stiftet. Die Autoren, namhafte Experten aus Industrie und Wissenschaft, berichten über ihre Erfahrungen bei der Entwicklung solcher Anwendungen. Sie gehen auf Software-Architektur, Methodik, Linked Open Data Sets, Lizenzfragen und Technologieauswahl ein und präsentieren auch eine Marktstudie. Vorgestellt werden Anwendungen für die Branchen Telekommunikation, Logistik, verarbeitende Industrie, Energie, Medizin, Tourismus, Bibliotheks- und Verlagswesen sowie Kultur. Der Leser erhält so einen umfassenden Überblick über die Einsatzbereiche des Semantic Web sowie konkrete Umsetzungshinweise für eigene Vorhaben.

Der Hplc Experte

Author: Stavros Kromidas
Publisher: John Wiley & Sons
ISBN: 3527676589
Size: 15.90 MB
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Der rasanten Entwicklung auf dem Gebiet der HPLC wird mit diesem Buch Rechnung getragen: Von Gradientenoptimierung ?ber Kopplungs- und 2D-Techniken bis zu Dokumentation und Informationsbeschaffung - aktuell und kompakt geschrieben von Praktikern f?r Praktiker. Inhalt: 1 LC/MS-Kopplung 1.1 Stand der Technik in der LC/MS-Kopplung 1.2 Technische Aspekte und Fallstricke der LC/MS-Kopplung 1.3 LC/MS-Kopplung - ein praktisches Beispiel aus der Ionenchromatographie 2 HPLC-GC-Kopplung in der Praxis; Theorie, Applikationsbeispiele und Ausblick 3 Optimisierungsstrategien in der RP-HPLC 4 Der Gradient in der RP-Chromatographie 4.1 Aspekte der Gradienten-Optimierung 4.2 Vorhersagen von Gradienten 5 Vergleich und Auswahl von modernen HPLC-S?ulen 6 Trenntechniken in der Biochromatographie 7 Moderne HPLC-Softwareprogramme - Eigenschaften, Vergleich, Ausblick 8 M?glichkeiten der "richtigen" Integration heute 9 HPLC im reglementierten Bereich 9.1 Intelligente Dokumentationen 9.2 Tipps f?r eine gelungene FDA-Inspektion 10 Effiziente Informationsbeschaffung im Zeitalter von Web 2.0 am Beispiel der HPLC 11 Trends in der Detektionstechnik


Author: Hossein G. Gilani
Publisher: CRC Press
ISBN: 1926895231
Size: 29.71 MB
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Chemoinformatics: Advanced Control and Computational Techniques provides an important understanding of the main computational techniques used for processing chemical and biological structural data. The theoretical background to a number of techniques is introduced. General data analysis techniques and examination of the application techniques in the industy are presented, along with current practices and current research. The book also provides practical experience of commercially available systems and includes small-scale chemoinformatics-related projects. The book offers scope for academics, researchers, and engineering professionals. Chapters range from new methods to novel applications of existing methods and help provide an understanding of the material and/or structural behavior of new and advanced systems. It includes innovative chapters on the growth of educational, scientific, and industrial research activities among chemical engineers. It provides the latest coverage of chemical databases and the development of new computational methods and efficient algorithms for chemical software and chemical engineering.

Mathematical Chemistry And Chemoinformatics

Author: Adalbert Kerber
Publisher: Walter de Gruyter
ISBN: 3110254077
Size: 37.18 MB
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This work provides an introduction to mathematical modeling of molecules and its applications (structure generation, elucidation, evaluation; QSAR/QSPR etc.). It contains exercises and explanations of software packages in chemoinformatics that can be used directly via an online login code. It is aimed at users of structure generation and corresponding methods, but also for teaching and learning chemoinformatics and for software designers.