Comparison of Descriptor- and Fingerprint Sets in Machine Learning Models for ADME-Tox Targets.

ABSTRACT: The screening of compounds for ADME-Tox targets plays an important role in drug design. QSPR models can increase the speed of these specific tasks, although the performance of the models highly depends on several factors, such as the applied molecular descriptors. In this study, a detailed comparison of the most popular descriptor groups has been carried out for six main ADME-Tox classification targets: Ames mutagenicity, P-glycoprotein inhibition, hERG inhibition, hepatotoxicity, blood-brain-barrier permeability, and cytochrome P450 2C9 inhibition. The literature-based, medium-sized binary classification datasets (all above 1,000 molecules) were used for the model building by two common algorithms, XGBoost and the RPropMLP neural network. Five molecular representation sets were compared a

SUBMITTER: Orosz A 

PROVIDER: S-EPMC9214226 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature