Three Dimensional Qsar - Applications in Pharmacology and Toxicology

With numerous examples and more than 1,000 references, this book presents the most recent QSAR methods and illustrates their scope, advantages, and limitations. It offers extended comparisons of 2.5D methods in which the 3D information is masked by data preprocessing and emphasizes the synergy of various aspects of chemoinformatics, including neural networks, genetic algorithms, support vector machines, data mining, and pharmacophore detection. The authors include actual calculations of the thermodynamic cycle and free energy perturbations. They also present the basic principles of molecular modeling methods and recent statistical/mathematical approaches.

List of contents

Actual 3D Models. Around the 3D Approaches. Beyond 3D. Receptor-Related Models. Concluding Remarks. Appendices. References. Index.

About the author

Jean Pierre Doucet and Annick Panaye are both professors at Université Denis-Diderot, Paris, France. They have chaired several conferences and published numerous papers.

Product details

• Authors: Jean Pierre Doucet, Jean Pierre (Universite Denis-Diderot Doucet, Jean Pierre (University Paris Doucet, Jean Pierre Panaye Doucet, Doucet Jean Pierre, Annick Panaye, Panaye Annick
• Publisher: Taylor & Francis Ltd.
• Languages: English
• Product format: Paperback / Softback
• Released: 21.10.2019
• EAN: 9780367383169
• ISBN: 978-0-367-38316-9
• No. of pages: 576
• Series: QSAR in Environmental and Health Sciences
• Subjects: Natural sciences, medicine, IT, technology > Medicine > Pharmacy; Medical research, MEDICAL / Pharmacy, SCIENCE / Chemistry / General, SCIENCE / Chemistry / Physical & Theoretical, Pharmacology, Science / Environmental Science, van;der;waals;training;set;virtual;screening;log;unit;radius