computational-chemistryresearch
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.
maintainer
wuyoscar
更新日 4/10/2026
スター
785
フォーク
125
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.
インストール
$ install --globalskills.sh
使い方
インストール後、ターミナルで以下のコマンドを実行してこのスキルを使用できます：
skills use compbio-autodock-binding