Optimizing small molecule drugs is a multiparameter problem
- potency
- robust synthesis
- stability in vitro/vivo
- safety
- selectivity towards off-targets
Mission: design compounds by predictive models.
Challenge: which compounds to make next.
What changed in 10 years:
- machine learning
- more useful tools: pandas, RDKit, Jupiter notebooks.
The key is to combine different techniques and approaches.
