Three Dimensional QSAR: Applications in Pharmacology and Toxicology

ISBN-13: 9780367383169 / Angielski / Miękka / 2019 / 575 str.

Jean Pierre Doucet; Annick Panaye

Opis

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.

Spis treści

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

O autorze

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