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Virtual Screening
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DiffDock Pose Predictor
diffdock
K-Dense-AI/claude-scientific-skills
81
DiffDock uses diffusion-based deep learning to predict protein-ligand binding poses, confidence, and batch virtual screening workflows for structure-based drug design.
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Zinc Compound Access
zinc-database
K-Dense-AI/claude-scientific-skills
383
Query UCSF’s ZINC22 repository of 230M+ purchasable compounds via the web UI or CartBlanche APIs to fetch IDs/SMILES, run similarity, supplier, or random sampling, and assemble docking-ready libraries for virtual screening.
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Molecular Featurization for ML
molfeat
K-Dense-AI/scientific-agent-skills
364
Unified Python library with 100+ molecular featurizers and pretrained embeddings. Converts SMILES or RDKit molecules into ML-ready numerical features for QSAR modeling, virtual screening, similarity search, and deep learning.
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