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List of hosted services
A confidence predictor for logD using conformal regression and a support-vector machine: The model predicts Log D based on a support vector machine trained on data from ChEMBL version 23 comprising approximately 1.6 million compounds. The confidence interval is calculated for the confidence specified by the slider using the conformal prediction approach. Manuscript DOI: 10.1186/s13321-018-0271-1
MetPred — Site-of-Metabolism and Reaction Type Prediction Service MetPred predicts site-of-metabolism using a data mining approach based on Reaction SMARTS to define reaction types. Manuscript Submitted.
PTP — Predictive Target Profile PTP produces target profiles consisting of 30 targets extracted from the ExCAPE database.
Reference: Lampa, Samuel, et al. "Predicting Off-Target Binding Profiles With Confidence Using Conformal Prediction." Frontiers in pharmacology 9 (2018). Manuscript DOI: 10.3389/fphar.2018.01256