QSAR Modeling and Simulation

ADMET property prediction… when you need it.

In the cosmetics, food, and chemical industry a primary objective is to identify compounds that meet the primary endpoints, e.g. a lipstick with a bright, beautiful color. Following this, you have to assess if the molecule responsible for the color has any toxic effects.  How do you prioritize which toxic endpoints to evaluate?

Our consulting experts have decades of experience using QSAR modeling to work with clients on a project-by-project basis – some examples of the types of safety research applications are below. Ready to discuss your specific issues? Let’s schedule a call to identify which modeling solutions work best.

  • Predict a spectrum of ADMET properties with ADMET Predictor®. For example, solubility, logP, logD, Ames mutagenicity, skin and respiratory sensitivity, rat and mouse TD50, and much more…
  • When you have settled on a lead compound and several backups, you will begin to measure some, but not all, physicochemical and metabolism endpoints. Fill in the gaps with in silico predictions and use this information to decide which experiments to run next.
  • Extract all possible information you have generated in-house by letting us build custom QSAR models which cover your chemical space.
  • As you prepare to file your chemical registration dossier, the burden falls on you to assess the potential hazards and safety risks associated with your compound (e.g., the REACH European regulation). Fortunately, there are opportunities for you to use our industry-leading toxicity predictions in ADMET Predictor to waive some of the tests required by health authorities.
  • Combine the QSAR models with the GastroPlus® PBPK modeling platform earlier in your project to predict in vivo bioavailability in animals or humans to assist with dose selection.
  • … and more!