Tutorials in Chemoinformatics

Author: Alexandre Varnek

Publisher: John Wiley & Sons

ISBN: 1119137969

Category: Science

Page: 482

View: 5733

30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: Data curation and standardization Development and use of chemical databases Structure encoding by molecular descriptors, text strings and binary fingerprints The design of diverse and focused libraries Chemical data analysis and visualization Structure-property/activity modeling (QSAR/QSPR) Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces 3D pharmacophores modeling and pharmacological profiling using shape analysis Protein-ligand docking Implementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.


Basic Concepts and Methods

Author: Thomas Engel,Johann Gasteiger

Publisher: John Wiley & Sons

ISBN: 3527693785

Category: Science

Page: 600

View: 3172

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. The wide range of applications is presented in the corresponding book Applied Chemoinformatics - Achievements and Future Opportunities (ISBN 9783527342013). For Master and PhD students in chemistry, biochemistry and computer science, as well as providing an excellent introduction for other newcomers to the field.

Practical Chemoinformatics

Author: Muthukumarasamy Karthikeyan,Renu Vyas

Publisher: Springer

ISBN: 8132217802

Category: Science

Page: 533

View: 456

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.


A Textbook

Author: Johann Gasteiger,Thomas Engel

Publisher: John Wiley & Sons

ISBN: 3527606505

Category: Science

Page: 680

View: 7527

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.

Chemometrics and chemoinformatics

Author: Barry K. Lavine,American Chemical Society. Division of Computers in Chemistry,American Chemical Society. Meeting

Publisher: An American Chemical Society Publication


Category: Science

Page: 204

View: 9422

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.

Chemoinformatics for Drug Discovery

Author: Jürgen Bajorath

Publisher: John Wiley & Sons

ISBN: 1118743091

Category: Science

Page: 432

View: 1622

Chemoinformatics strategies to improve drug discovery results With contributions from leading researchers in academia and the pharmaceutical industry as well as experts from the software industry, this book explains how chemoinformatics enhances drug discovery and pharmaceutical research efforts, describing what works and what doesn't. Strong emphasis is put on tested and proven practical applications, with plenty of case studies detailing the development and implementation of chemoinformatics methods to support successful drug discovery efforts. Many of these case studies depict groundbreaking collaborations between academia and the pharmaceutical industry. Chemoinformatics for Drug Discovery is logically organized, offering readers a solid base in methods and models and advancing to drug discovery applications and the design of chemoinformatics infrastructures. The book features 15 chapters, including: What are our models really telling us? A practical tutorial on avoiding common mistakes when building predictive models Exploration of structure-activity relationships and transfer of key elements in lead optimization Collaborations between academia and pharma Applications of chemoinformatics in pharmaceutical research—experiences at large international pharmaceutical companies Lessons learned from 30 years of developing successful integrated chemoinformatic systems Throughout the book, the authors present chemoinformatics strategies and methods that have been proven to work in pharmaceutical research, offering insights culled from their own investigations. Each chapter is extensively referenced with citations to original research reports and reviews. Integrating chemistry, computer science, and drug discovery, Chemoinformatics for Drug Discovery encapsulates the field as it stands today and opens the door to further advances.

Adaptive Systems in Drug Design

Author: Gisbert Schneider,Sung-Sau So

Publisher: CRC Press


Category: Medical

Page: 173

View: 3970

A brief history of drug design presented to make clear that there are fashions in this important field and that they change rather rapidly. This is due in part to the fact that the way that a new paradigm is accepted in a drug company often does not depend on its scientific merit alone.

Das Leitbild 'Stadt der kurzen Wege'

Author: Martin Zeitler

Publisher: GRIN Verlag

ISBN: 3638772063


Page: 32

View: 8448

Studienarbeit aus dem Jahr 2003 im Fachbereich Geowissenschaften / Geographie - Bevolkerungsgeographie, Stadt- u. Raumplanung, Note: 1,3, Universitat Leipzig, 7 Quellen im Literaturverzeichnis, Sprache: Deutsch, Abstract: Beginnen mochte ich meine Hausarbeit uber die Stadt der kurzen Wege mit Zitaten die die Gegenwartige Situation, nicht nur in Deutschland, wiedergeben und einige Fehler die in der Vergangenheit begangen wurden aufzeigen. Im weiteren Verlauf der Hausarbeit sollen dann die theoretischen Grundlagen, Zielvorstellung und etwaigen Probleme bei der Umsetzung des Leitbildes genauer erlautert werden."

Research by design

innovation and T.C.S.

Author: Shivanand Kanavi

Publisher: N.A


Category: Technological innovations

Page: 336

View: 6197

Der HPLC-Experte

Möglichkeiten und Grenzen der modernen HPLC

Author: Stavros Kromidas

Publisher: John Wiley & Sons

ISBN: 3527676589

Category: Science

Page: 446

View: 6959

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


Konzepte, Methoden, Experimente

Author: Dieter Wöhrle,Michael W. Tausch,Wolf-Dieter Stohrer

Publisher: John Wiley & Sons

ISBN: 3527660887

Category: Science

Page: 539

View: 2373

Kompakt, interdiziplin?r, praxisorientiert - so pr?sentiert sich dieses facettenreiche Lehrbuch der Photochemie. Das gut strukturierte und sehr verst?ndlich geschriebene Werk macht den Leser mit allen bedeutenden photochemischen Prozessen vertraut. Das Spektrum reicht dabei von den klassischen photochemischen Reaktionen, ?ber die Photosynthese, Chemolumineszenz, Photovoltaik und Photopolymerisationen bis hin zur photodynamischen Krebstherapie. Die vielschichtigen Lerninhalte werden stets kompetent und anschaulich dargestellt, und die ?berpr?fung und Vertiefung des Lernstoffes ist anhand zahlreicher aktueller Literaturhinweise zu jedem Kapitel gew?hrleistet. Der zweite Teil des Buches stellt ausf?hrlich Methoden und Experimente zu den Lerninhalten vor. Diese Versuche werden sicherlich das experimentelle Repertoire von vielen Vorlesungen und Praktika bereichern und auch wertvolle Anregungen f?r Forschungsarbeiten liefern. Ein "Lichtblick" f?r Chemiker, Physiker, Biologen, Mediziner... kurz f?r alle, die eine Einf?hrung in die vielf?ltigen Wechselwirkungen zwischen Licht und Materie suchen!

Die Vorzüge der Dunkelheit

neunundzwanzig Versuche die Welt zu verschlingen : Horrorroman

Author: Ror Wolf

Publisher: N.A

ISBN: 9783895613074


Page: 266

View: 4028

Finite Elemente

Theorie, schnelle Löser und Anwendungen in der Elastizitätstheorie

Author: Dietrich Braess

Publisher: Springer-Verlag

ISBN: 3662072335

Category: Technology & Engineering

Page: 320

View: 8212

Diese völlig überarbeitete Neuauflage bietet dem Leser eine gründliche Einführung in die Methode der Finiten Elemente, welche heute verstärkt zur numerischen Lösung von partiellen Differentialgleichungen eingesetzt werden. Die Theorie wird so weit entwickelt, daß der Leser mit Kenntnissen aus den Grundvorlesungen des Mathematikstudiums auskommt. Dem für die Praxis relevanten Mehrgitterverfahren und der Methode der konjugierten Gradienten wird ein breiter Platz eingeräumt. Ausführlich wird die Strukturmechanik als ein wichtiger und typischer Anwendungsbereich für Finite Elemente behandelt. Da dieser Aspekt in anderen Lehrbüchern kaum Berücksichtigung findet, wurde er in der Neuauflage stark überarbeitet und abgerundet. Als weitere Ergänzung ist vor allem die Diskussion von a posteriori Schätzern zu nennen.