Predictive Models For Off-Target Binding Profiles Generation

Models for predicting off-target binding, built with Conformal Prediction, and the CPSign software. The dataset is part of an upcoming publication (Manuscript in preparation), which will provide more details. The dataset is a GZipped Tar archive, with the models as Java Archive (JAR) files. For every JAR-file, there is also a corresponding audit log, with the extension ".audit.json", produced by the workflow software (SciPipe) used to train the models. This audit file contains all the shell commands used in the workflow that produced the models.

Related Organizations

AstraZeneca (Sweden)
Sweden
Uppsala University
Sweden

Keywords

Off-target Pharmacology, ADMET, Toxicity, Conformal Prediction, LibLinear, Toxicology

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