Toxtool: Predicting Off-Target Toxicities For Compound Classes

presentation · 1 year ago
by Brandon Allgood (Numerate)
Marvin JS Markush Tools

Numerate has developed a software tool that can evaluate spaces of chemistry against more than 6000 off-target and AMDE models. This tool is used by medicinal chemist and biologists to profile individual compounds and compound spaces. The profile is then used for selecting more promising compound spaces for discovery and for planning toxicity screens for lead compounds moving toward development. The tool is also used by the US DoD for assessing a compound's or compound class's potential to be weaponized. We use several ChemAxon components to construct the tool. I will talk about the tool and how it utilized ChemAxon components.

Download slides