home/categories/computational-chemistry/jaechang-hits-sciagent-skills-skills-structural-biology-drug-discovery-chembl-database-bioactivity-skill-md
computational-chemistryresearch
chembl-database-bioactivity
Query ChEMBL bioactive molecules and drug discovery data using the Python SDK. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki, EC50), find inhibitors for targets, perform SAR studies, and access drug mechanism/indication data for medicinal chemistry research.
maintainer
jaechang-hits
Mis à jour 4/9/2026
Étoiles
93
Forks
12
quick start
Installation and usage
Query ChEMBL bioactive molecules and drug discovery data using the Python SDK. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki, EC50), find inhibitors for targets, perform SAR studies, and access drug mechanism/indication data for medicinal chemistry research.
Installation
$ install --globalskills.sh
Utilisation
Après l'installation, vous pouvez utiliser ce skill en exécutant la commande suivante dans votre terminal :
skills use chembl-database-bioactivity