Skill UI

Retrieve AlphaFold’s AI-predicted protein models via UniProt IDs, download CIF/PDB coordinates, inspect confidence metrics, and feed them into structural analysis or drug-discovery pipelines.

DeepChem is a Python library for molecular machine learning, providing featurizers, dataset loaders, splitters, and models spanning traditional ML to GNNs for property prediction, drug discovery, and materials design.

Provides AI-ready drug discovery datasets, splits, and benchmarks covering ADME, toxicity, DTI, DDI, and molecular generation so researchers can train, compare, and optimize therapeutic ML models with curated splits and oracles.

DiffDock is a cutting-edge deep learning tool leveraging diffusion models to predict the 3D binding poses of small molecule ligands to protein targets. It supports structure-based drug discovery, enabling single-complex docking, batch virtual screening, and lead optimization. Users can input protein structures (PDB) or sequences, along with diverse ligand formats (SMILES, SDF, MOL2). The tool outputs predicted poses and confidence scores, making it crucial for identifying potential drug candidates, though it does not predict binding affinity.