Drug design and discovery

We helped revamp the entire pipeline, including, virtual screening, AutoML and imputation, docking, synthesis and retrosynthesis, molecular optimization, rationale generation, generative models, clinical trials, drug cocktails (molecular property predictions, automated ML, protein design, AI-assisted structure-based virtual screening and generative models for designing novel small molecule drugs). Some specific challenges we helped mitigate: data sparsity and noise, generalizing beyond training distribution, explainability, uncertainty estimation