A confidence predictor for logD using conformal regression and a support-vector machine

A confidence predictor for logD using conformal regression and a support-vector machine

Abstract Lipophilicity is a major determinant of ADMET properties and overall suitability of drug candidates. We have developed large-scale models to predict water–octanol distribution coefficient (logD) for chemical compounds, aiding drug discovery projects. Using ACD/logD data for 1.6 million comp...

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Bibliographic Details
Main Authors: Maris Lapins, Staffan Arvidsson, Samuel Lampa, Arvid Berg, Wesley Schaal, Jonathan Alvarsson, Ola Spjuth
Format: Article
Language:English
Published: Springer 2018-04-01
Series:Journal of Cheminformatics
Subjects:
Conformal prediction
Machine learning
QSAR
Support-vector machine
LogD
RDF
Online Access:http://link.springer.com/article/10.1186/s13321-018-0271-1

Internet

http://link.springer.com/article/10.1186/s13321-018-0271-1

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