The IRMA Community
Newsletters
Research IRM
Click a keyword to search titles using our InfoSci-OnDemand powered search:
|
Importance of Applicability Domain of QSAR Models
Abstract
Quantitative Structure-Activity Relationship (QSAR) models have manifold applications in drug discovery, environmental fate modeling, risk assessment, and property prediction of chemicals and pharmaceuticals. One of the principles recommended by the Organization of Economic Co-operation and Development (OECD) for model validation requires defining the Applicability Domain (AD) for QSAR models, which allows one to estimate the uncertainty in the prediction of a compound based on how similar it is to the training compounds, which are used in the model development. The AD is a significant tool to build a reliable QSAR model, which is generally limited in use to query chemicals structurally similar to the training compounds. Thus, characterization of interpolation space is significant in defining the AD. An attempt is made in this chapter to address the important concepts and methodology of the AD as well as criteria for estimating AD through training set interpolation in the descriptor space.
Related Content
Abul Kalam Azad, Mohamad Dayoob, Fatema Tuz Zohera.
© 2024.
21 pages.
|
W. H. P. A. D. Perera, Mithuni N. Senadeera, Dinusha N. Udukala.
© 2024.
26 pages.
|
Thi Van Anh Nguyen, Trang Nguyen Ngoc, Thanh Tung Bui.
© 2024.
43 pages.
|
Abul Kalam Azad, Mallari Praveen, Wan Mohd Azizi Bin Wan Sulaiman.
© 2024.
31 pages.
|
Bancha Yingngam.
© 2024.
43 pages.
|
Babi Lakkoju, Swapna Asuthkar, Gundla Rambabu, Kolli Balakrishna.
© 2024.
20 pages.
|
Arthi Gunasekaran, Trisha Sathya, Vijaya Anand Arumugam, Balamuralikrishnan Balasubramanian, Asirvatham Alwin Robert, Arun Meyyazhagan.
© 2024.
31 pages.
|
|
|