Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x)
Author:
Affiliation:
1. Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
Funder
Core Research for Evolutional Science and Technology, Japan Science and Technology Agency
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5b00628
Reference38 articles.
1. Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices)
2. The signature molecular descriptor
3. The Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences
4. Design of molecules from quantitative structure-activity relationship models. 1. Information transfer between path and vertex degree counts
5. De Novo Drug Design Using Multiobjective Evolutionary Graphs
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