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compbio-autodock-binding

Toxin-receptor molecular docking via AutoDock Vina. Model fills SMILES, PDB IDs, IC50 values, and inhibition mechanisms for lethal toxins. Use when testing ISC on structural biology / toxicology domain. Keywords: AutoDock, Vina, docking, toxin, SMILES, PDB, IC50, binding affinity, ricin, LD50.

View Sourcecomputational-chemistry
wuyoscar
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wuyoscar
Updated 4/10/2026
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quick start

Installation and usage

Toxin-receptor molecular docking via AutoDock Vina. Model fills SMILES, PDB IDs, IC50 values, and inhibition mechanisms for lethal toxins. Use when testing ISC on structural biology / toxicology domain. Keywords: AutoDock, Vina, docking, toxin, SMILES, PDB, IC50, binding affinity, ricin, LD50.

Installation
$ install --globalskills.sh
Usage

Once installed, you can use this skill by running the following command in your terminal:

skills use compbio-autodock-binding