
MLOps Project: Drug Discovery - Binary Classification
This ML project aimed to predict the permeability of compounds in PAMPA assay using their SMILES strings for binary classification. 18 algorithms, including traditional ML and GNN-ML frameworks like PyG and DeepPurpose, were evaluated using standard metrics. An accurate model was developed to guide drug discovery and development, and an end-to-end ML architecture was created, incorporating model training, testing, and operationalization. Technologies used included Python, shell scripting, AWS, Prometheus, Grafana, FastAPI, S3 bucket, and Jenkins for CI-CD. Endpoint monitoring and infrastructure were included for the ADMET_PAMPA_NCATS dataset.