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Toxicity prediction for drug discovery and in silico analysis [Materials provided]

Avoiding hERG and CYP risks at the design stage with AI×in silico toxicity prediction.

Are you struggling with failures or additional tests in the late stages of development due to toxicity risks such as hERG, CYP, and PXR? This solution enables early identification of toxicity risks through in silico toxicity predictions that combine AI and physics-based simulations, allowing for avoidance during the design phase. Rather than just a Pass/Fail determination, it analyzes toxicity factors at the atomic level and supports structural optimization while maintaining activity. For known risks, binding hypotheses are provided within a few days, and predictions for binding to anti-targets for unknown risks are delivered within 24 hours. Quickly integrate into the DMTA cycle to improve development efficiency and reduce costs. It transforms toxicity assessment in drug discovery from a "post-process" to a "design process." First, please download the materials to review the specific analytical methods.