Applied chemoinformatics :
Applied chemoinformatics : achievements and future opportunities /
edited by Thomas Engel and Johann Gasteiger.
- 1 online resource (xxvi, 617 pages)
Includes bibliographical references and index.
Introduction / Thomas Engel, Johann Gasteiger -- QSAR/QSPR / Wolfgang Sippl, Dina Robaa -- Prediction of Physicochemical Properties of Compounds / Igor V Tetko, Aixia Yan, Johann Gasteiger -- Chemical Reactions -- Chemical Reactions. Chemical Reactions - An Introduction / Johann Gasteiger -- Reaction Prediction and Synthesis Design / Jonathan M Goodman -- Explorations into Biochemical Pathways / Oliver Sacher, Johann Gasteiger -- Structure-Spectrum Correlations and Computer-Assisted Structure Elucidation / Joao Aires de Sousa -- Drug Discovery: An Overview / Lothar Terfloth, Simon Spycher, Johann Gasteiger -- Bridging Information on Drugs, Targets, and Diseases / Andreas Steffen, Bertram Weiss -- Chemoinformatics in Natural Product Research / Teresa Kaserer, Daniela Schuster, Judith M Rollinger -- Chemoinformatics of Chinese Herbal Medicines / Jun Xu -- PubChem / Wolf-D Ihlenfeldt -- Pharmacophore Perception and Applications / Thomas Seidel, Gerhard Wolber, Manuela S Murgueitio -- Prediction, Analysis, and Comparison of Active Sites / Andrea Volkamer, Mathias M Behren, Stefan Bietz, Matthias Rarey -- Structure-Based Virtual Screening / Adrian Kolodzik, Nadine Schneider, Matthias Rarey -- Prediction of ADME Properties / Aixia Yan -- Prediction of Xenobiotic Metabolism / Anthony Long, Ernest Murray -- Chemoinformatics at the CADD Group of the National Cancer Institute / Megan L Peach, Marc C Nicklaus -- Uncommon Data Sources for QSAR Modeling / Alexander Tropsha -- Future Perspectives of Computational Drug Design / Gisbert Schneider -- Computational Approaches in Agricultural Research / Klaus-Jürgen Schleifer -- Chemoinformatics in Modern Regulatory Science / Chihae Yang, James F Rathman, Aleksey Tarkhov, Oliver Sacher, Thomas Kleinoeder, Jie Liu, Thomas Magdziarz, Aleksandra Mostraq, Joerg Marusczyk, Darshan Mehta, Christof Schwab, Bruno Bienfait -- Chemometrics in Analytical Chemistry / Anita Rácz, Dávid Bajusz, Károly Héberger -- Chemoinformatics in Food Science / Andrea Peña-Castillo, Oscar Méndez-Lucio, John R Owen, Karina Martínez-Mayorga, José L Medina-Franco -- Computational Approaches to Cosmetics Products Discovery / Soheila Anzali, Frank Pflücker, Lilia Heider, Alfred Jonczyk -- Applications in Materials Science / Tu C Le, David A Winkler -- Process Control and Soft Sensors / Kimito Funatsu -- Future Directions / Johann Gasteiger.
Annotation Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and application-oriented approach to the topic, providing up-to-date and focused information on the range of applications in this exciting field. The authors explain methods and software tools, such that users will not only learn the basics but also how to use the different software packages available, including tools for correct data interpretation and structure simulation, right up to computer-guided library design for medicinal chemistry. They also describe applications in such different fields as structure spectra correlations, virtual screening, prediction of active sites, library design, and toxicity modelling. The book is aimed at advanced students as well as lecturers, but also at application-oriented scientists wishing to acquire the skills needed to benefit from a simplified workflow via chemoinformatics. Together with the corresponding textbook "Chemoinformatics - A Textbook Bridging to Bioinformatics" on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.
9783527806522 3527806520 9783527806539 3527806539 9783527806546 3527806547
Cheminformatics.
SCIENCE / Chemistry / Clinical.
Cheminformatics.
Electronic books.
QD39.3.E46 / A66 2018eb
542/.85
Includes bibliographical references and index.
Introduction / Thomas Engel, Johann Gasteiger -- QSAR/QSPR / Wolfgang Sippl, Dina Robaa -- Prediction of Physicochemical Properties of Compounds / Igor V Tetko, Aixia Yan, Johann Gasteiger -- Chemical Reactions -- Chemical Reactions. Chemical Reactions - An Introduction / Johann Gasteiger -- Reaction Prediction and Synthesis Design / Jonathan M Goodman -- Explorations into Biochemical Pathways / Oliver Sacher, Johann Gasteiger -- Structure-Spectrum Correlations and Computer-Assisted Structure Elucidation / Joao Aires de Sousa -- Drug Discovery: An Overview / Lothar Terfloth, Simon Spycher, Johann Gasteiger -- Bridging Information on Drugs, Targets, and Diseases / Andreas Steffen, Bertram Weiss -- Chemoinformatics in Natural Product Research / Teresa Kaserer, Daniela Schuster, Judith M Rollinger -- Chemoinformatics of Chinese Herbal Medicines / Jun Xu -- PubChem / Wolf-D Ihlenfeldt -- Pharmacophore Perception and Applications / Thomas Seidel, Gerhard Wolber, Manuela S Murgueitio -- Prediction, Analysis, and Comparison of Active Sites / Andrea Volkamer, Mathias M Behren, Stefan Bietz, Matthias Rarey -- Structure-Based Virtual Screening / Adrian Kolodzik, Nadine Schneider, Matthias Rarey -- Prediction of ADME Properties / Aixia Yan -- Prediction of Xenobiotic Metabolism / Anthony Long, Ernest Murray -- Chemoinformatics at the CADD Group of the National Cancer Institute / Megan L Peach, Marc C Nicklaus -- Uncommon Data Sources for QSAR Modeling / Alexander Tropsha -- Future Perspectives of Computational Drug Design / Gisbert Schneider -- Computational Approaches in Agricultural Research / Klaus-Jürgen Schleifer -- Chemoinformatics in Modern Regulatory Science / Chihae Yang, James F Rathman, Aleksey Tarkhov, Oliver Sacher, Thomas Kleinoeder, Jie Liu, Thomas Magdziarz, Aleksandra Mostraq, Joerg Marusczyk, Darshan Mehta, Christof Schwab, Bruno Bienfait -- Chemometrics in Analytical Chemistry / Anita Rácz, Dávid Bajusz, Károly Héberger -- Chemoinformatics in Food Science / Andrea Peña-Castillo, Oscar Méndez-Lucio, John R Owen, Karina Martínez-Mayorga, José L Medina-Franco -- Computational Approaches to Cosmetics Products Discovery / Soheila Anzali, Frank Pflücker, Lilia Heider, Alfred Jonczyk -- Applications in Materials Science / Tu C Le, David A Winkler -- Process Control and Soft Sensors / Kimito Funatsu -- Future Directions / Johann Gasteiger.
Annotation Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and application-oriented approach to the topic, providing up-to-date and focused information on the range of applications in this exciting field. The authors explain methods and software tools, such that users will not only learn the basics but also how to use the different software packages available, including tools for correct data interpretation and structure simulation, right up to computer-guided library design for medicinal chemistry. They also describe applications in such different fields as structure spectra correlations, virtual screening, prediction of active sites, library design, and toxicity modelling. The book is aimed at advanced students as well as lecturers, but also at application-oriented scientists wishing to acquire the skills needed to benefit from a simplified workflow via chemoinformatics. Together with the corresponding textbook "Chemoinformatics - A Textbook Bridging to Bioinformatics" on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.
9783527806522 3527806520 9783527806539 3527806539 9783527806546 3527806547
Cheminformatics.
SCIENCE / Chemistry / Clinical.
Cheminformatics.
Electronic books.
QD39.3.E46 / A66 2018eb
542/.85