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
Atualizado 4/9/2026
Estrelas
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.
Instalação
$ install --globalskills.sh
Uso
Depois de instalar, você pode usar esta skill executando o seguinte comando no terminal:
skills use chembl-database-bioactivity