SiliS-PTOXRA, acronym of DRY-in Silico Screening and Prediction of Toxic Hazard and Risk Assessment, was developed for the prediction of toxicological endpoints. This software was developed in Java 1.8; thus, it is fully cross-platform. For the development of this program, the CDK (v1.4.19), QuBiLS-MAS, AMBIT (v0.0.4) libraries were used for the handling of chemical structures, computation of molecular descriptors, and computation of applicability domain (AD). All available models in this software were built with the WEKA (v3.8.0) software.

Currently, the available QSAR models to predict toxicological endpoints are:

  • Acute Oral Toxicity (AOT): Regression models based on topological (2D) QuBiLS-MAS molecular descriptors
  • Drug-induced liver injury (DILI): Binary classification models based on topographical (2.5D) QuBiLS-MAS molecular descriptors
Graphical User Interface (GUI)