Ontology highlight
ABSTRACT:
SUBMITTER: Lapins M
PROVIDER: S-EPMC5882484 | biostudies-literature | 2018 Apr
REPOSITORIES: biostudies-literature
Lapins Maris M Arvidsson Staffan S Lampa Samuel S Berg Arvid A Schaal Wesley W Alvarsson Jonathan J Spjuth Ola O
Journal of cheminformatics 20180403 1
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 kernel using conformal prediction methodology, outputting prediction intervals at a specified confiden ...[more]