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.

基于扩散的分子对接。通过 PDB/SMILES、置信度评分、虚拟筛选预测蛋白质-配体结合姿势，以进行基于结构的药物设计。不适用于亲和力预测。 来源：ovachiever/droid-tings。

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