Results for “docking”
7 skills
k-dense-ai diffdock
Predict 3D binding poses of small molecule ligands to protein targets using diffusion-based molecular docking, supporting single complexes, batch processing, and virtual screening.
30.2k · bundle
lingxling rowan
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.
253 · bundle
jackychenlu diffdock
Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.
0 · bundle
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nvidia tao-run-on-local-docker
Run TAO SDK jobs as Docker containers on a local or remote Docker daemon with NVIDIA GPU support, including preflight checks and credential handling.
2.2k · bundle
metinduraktr-44 diffdock
Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.
0 · bundle
chen-yu-hao diffdock
Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.
5 · bundle
k-dense-ai tamarind
Run computational biology tools for protein structure prediction, design, docking, and molecular dynamics on managed cloud GPUs via REST API or MCP server.
30.2k · bundle