Evaluation of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties for drug candidates is essential at early stages of development to limit the risk of potential safety and efficacy issues. Calculation of ADMET profile based on molecular structures is a fast and cost efficient method allowing to filter out high-risk compounds from the dataset. We offer the following approaches to the evaluation of ADMET properties:
- descriptor-based toxicity assessment, which relies on machine learning models trained to predict a range of toxicity endpoints based on molecular fingerprints,
- target-based toxicity assessment, which uses molecular docking and structural modeling to assess how a molecule interacts with biological targets and infer potential toxicity mechanisms,
- Physiologically-Based Pharmacokinetic (PBPK) modelling, which takes into account the physiological processes and organ-specific characteristics to construct a mathematical model for predicting drug concentration-time profiles within different body compartments.