A comparison of molecular representations for lipophilicity quantitative structure–property relationships with results from the SAMPL6 logP Prediction Challenge-Reference-Cited by-同舟云学术

A comparison of molecular representations for lipophilicity quantitative structure–property relationships with results from the SAMPL6 logP Prediction Challenge

Published:2020-01-13 Issue:5 Volume:34 Page:523-534
ISSN:0920-654X
Container-title:Journal of Computer-Aided Molecular Design
language:en
Short-container-title:J Comput Aided Mol Des

Author:

Lui Raymond^ORCID,Guan Davy^ORCID,Matthews Slade^ORCID

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery

Link

http://link.springer.com/content/pdf/10.1007/s10822-020-00279-0.pdf

Reference39 articles.

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3. Wang R, Fu Y, Lai L (1997) A new atom-additive method for calculating partition coefficients. J Chem Inf Comput Sci 37(3):615–621

4. Moriguchi I et al (1992) Simple method of calculating octanol/water partition coefficient. Chem Pharm Bull 40(1):127–130

5. Lo Y-C et al (2018) Machine learning in chemoinformatics and drug discovery. Drug Discov Today 23(8):1538–1546

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