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A novel descriptor based on atom-pair properties

Published:2017-01-05 Issue:1 Volume:9 Page:
ISSN:1758-2946
Container-title:Journal of Cheminformatics
language:en
Short-container-title:J Cheminform

Author:

Kuroda Masataka^ORCID

Publisher

Springer Science and Business Media LLC

Subject

Library and Information Sciences,Computer Graphics and Computer-Aided Design,Physical and Theoretical Chemistry,Computer Science Applications

Link

http://link.springer.com/content/pdf/10.1186/s13321-016-0187-6.pdf

Reference42 articles.

1. Todeschini R, Consonni V (2009) Molecular descriptors for chemoinformatics, 2nd edn. Wiley-VCH, Weinheim

2. Sahoo S, Adhikari C, Kuanar M, Mishra BK (2016) A short review of the generation of molecular descriptors and their applications in quantitative structure property/activity relationships. Curr Comput Aided Drug Des 12:181–205

3. Xue L, Bajorath J (2000) Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening. Comb Chem High Throughput Screen 3:363–372

4. Hansch C, Fujita T (1964) ρ–σ–π analysis. A method for the correlation of biological activity and chemical structure. J Am Chem Soc 86:1616–1626

5. Craig PN (1984) QSAR–origins and present status: a historical perspective. Drug Inf J 18:123–130

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