Using AI to model ligand binding to target proteins and affinity predictions
06 May 2026
Drug Design & Modeling
- How reliable are current AI models at predicting ligand binding modes and affinities across diverse target classes
- What limitations in training data most impact the accuracy of binding and affinity predictions
- How are teams validating AI predicted binding results against experimental structural and biophysical data
- Where does AI provide the greatest value in guiding medicinal chemistry decisions versus traditional modeling approaches
- How can uncertainty in affinity predictions be quantified and communicated to support confident decision making
Industry Expert
