PASS Targets: Ligand-based multi-target computational system based on a public data and naïve Bayes approach
Pavel V. Pogodin, Alexey A. Lagunin, Dmitry A. Filimonov, Vladimir Poroikov · SAR and QSAR in environmental research · 2015
Estimation of interactions between drug-like compounds and drug targets is very important for drug discovery and toxicity assessment. Using data extracted from the 19th version of the ChEMBL database ( https://www.ebi.ac.uk/chembl ) as a training set and a Bayesian-like method realized in PASS software ( http://www.way2drug.com/PASSOnline ), we developed a computational tool for the prediction of interactions between protein targets and drug-like compounds. After training, PASS Targets became able to predict interactions of drug-like compounds with 2507 protein targets from different organisms based on analysis of structure-activity relationships for 589,107 different chemical compounds. The prediction accuracy, estimated as AUC ROC calculated by the leave-one-out cross-validation and 20-fold cross-validation procedures, was about 96%. Average AUC ROC value was about 90% for the external test set from approximately 700 known drugs interacting with 206 protein targets.