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Search Virtual Screening , found 2 results

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DiffDock Pose Predictor

K-Dense-AI/claude-scientific-skills

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

Molecular Featurization for ML

K-Dense-AI/scientific-agent-skills

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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