Results for “molecular-docking”

5 skills

Run cloud-native molecular modeling and drug-design workflows via a Python API, covering pKa prediction, docking, conformer and tautomer ensembles, molecular dynamics, and related small-molecule or protein tasks without local HPC infrastructure.

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Applies physical principles to model biological systems, including protein folding, membrane transport, molecular forces, and neural signaling.

Detecting Data And Model Poisoning

Detect poisoned training data and backdoored models across the ML pipeline using statistical analysis, activation clustering, and spectral signatures.

24.6k · bundle

Predict molecular properties, train graph neural networks, and run drug discovery workflows using DeepChem's featurizers, models, and MoleculeNet benchmarks.

30.2k · bundle

Build and train graph neural networks for drug discovery, protein modeling, and molecular science using PyTorch-native tools.

30.2k · bundle