Toxicity reflects the second most reason for failures in the drug discovery and development process. With ToxPHACTS the Phenaris team integrates their expertise in computational toxicology and semantic data integration to offer an expert system which helps to foresee possible toxicity of new development candidates. By combining highly innovative similarity searching with the power of semantically integrated life science data, ToxPHACTS brings toxicological read across to the desktop of every toxicologist.
The Phenaris Team is delighted to announce that ToxPHACTS version 2.0 has been released. Besides improvements in target-toxicity associations and chemical structure representation, it offers conformal prediction models for a set of off-targets.
New Features and Enhancements
· Target-toxicity associations
Constantly increased list of proteins associated with adverse drug events.
· New standardized representation of chemical structures
The standardized chemical structure representation using RDKit (Version 2020.03.2) allows fast and simple comparison of structures in order to identify off-target SAR in your hit list.
· Conformal prediction models
This major enhancement allows a fast assessment of all compounds similar to your query structure using robust conformal prediction models.
The Phenaris Team will hold a webinar on March 9th, 2021 showing an online demo of the tool and it’s new features and enhancements. There will be the possiblity for you to ask questions and to discuss your use cases with us in detail. If you are interested you are very welcome to register here.
Furthermore, you are invited to check out the ToxPHACTS Quick Guide.
Phenaris is a spin-off from the Pharmacoinformatics Research Group at the University of Vienna, where they are engaged in all aspects of molecular modeling with a focus on drug transporter, data mining, and in silico toxicology. At Phenaris they transform their 20+ years experience in chem-informatics and data science into tangible products to assist toxicologists and medicinal chemists in their daily work.
They constantly challenge the status quo in computational drug design and in silico toxicology. Using cutting edge technologies Phenaris provides data, models, and decision support in all aspects of in silico toxicology. They are working on multiple solutions to provide data integration, model development, and decision support.
The main motivation for Phenaris is the excitement about translating their scientific research ideas to real products, which assist the development of new safe medicines and lead to a considerable reduction of animal experiments.