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
更新于 4/10/2026
星标
785
分支
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.
安装
$ install --globalskills.sh
使用
安装后，您可以通过在终端运行以下命令来使用此技能：
skills use compbio-autodock-binding