A confidence predictor for logD using conformal regression and a support-vector machine
نویسندگان
چکیده
منابع مشابه
A confidence predictor for logD using conformal regression and a support-vector machine.
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 compounds from the ChEMBL database, models are created and evaluated by a support-vector machine with a linear...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2018
ISSN: 1758-2946
DOI: 10.1186/s13321-018-0271-1