diffdock

SKILL.md

DiffDock is a diffusion-based deep learning tool for molecular docking that predicts 3D binding poses of small molecule ligands to protein targets. It represents the state-of-the-art in computational docking, crucial for structure-based drug discovery and chemical biology.

Key Distinction: DiffDock predicts binding poses (3D structure) and confidence (prediction certainty), NOT binding affinity (ΔG, Kd). Always combine with scoring functions (GNINA, MM/GBSA) for affinity assessment.

This script validates Python version, PyTorch with CUDA, PyTorch Geometric, RDKit, ESM, and other dependencies.

基於擴散的分子對接。通過 PDB/SMILES、置信度評分、虛擬篩選預測蛋白質-配體結合姿勢，以進行基於結構的藥物設計。不適用於親和力預測。 來源：microck/ordinary-claude-skills。

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