We offer assessment of product ingredients and finished formulations for a range of endpoints using our proprietary modeling suite CADRE (Computer-Aided Discovery and REdesign). We also help identify appropriate alternatives and/or suggest redesign of existing chemicals by working with clients to define both functionality and safety criteria.
Gauging exposure in absolute or comparative terms necessitates an assessment of the relative ability of a chemical to enter the living organism. We use models based on interactions with biological membranes to compute skin permeation rates and oral bioavailability of chemicals. We enable clients to make sound and quick decisions regarding bioavailability of new chemicals by tailoring in silico estimation tools to the specific chemical classes of interest.
Redesign of existing chemicals and formulations
Selecting a safer chemical alternative can be cumbersome due to unacceptable trade-offs in function, safety or environmental impact. Even in cases where alternatives exist, competitive advantage is often limited. In contrast, the design or redesign of chemicals that are optimized for function and safety can distinguish a product among competitors. We partner with clients to understand their industry, and apply computer simulations to the design (or redesign) of chemicals and formulations.