Skill UI

DiffDock uses diffusion-based deep learning to predict protein-ligand binding poses, confidence, and batch virtual screening workflows for structure-based drug design.

Predicts protein-small-molecule binding poses with DiffDock and DiffDock-L using PDB or sequence plus SMILES/SDF/MOL2, supporting batch docking, pose triage, and confidence interpretation.

Rowan is a cloud-native molecular modeling and medicinal-chemistry workflow platform with a Python API. It enables pKa prediction, molecular docking, conformer search, and protein-ligand cofolding without local HPC infrastructure. Ideal for batch screening and multi-step chemistry pipelines in drug discovery.