home/categories/computational-chemistry/gptomics-bioskills-chemoinformatics-admet-prediction-skill-md
computational-chemistryresearch
bio-admet-prediction
Predicts ADMET properties using ADMETlab 3.0 API or DeepChem models. Estimates bioavailability, CYP inhibition, hERG liability, and 119 toxicity endpoints with uncertainty quantification. Filters for PAINS and other structural alerts. Use when filtering compounds for drug-likeness or prioritizing leads by predicted safety.
maintainer
GPTomics
Atualizado 2/13/2026
Estrelas
471
Forks
81
quick start
Installation and usage
Predicts ADMET properties using ADMETlab 3.0 API or DeepChem models. Estimates bioavailability, CYP inhibition, hERG liability, and 119 toxicity endpoints with uncertainty quantification. Filters for PAINS and other structural alerts. Use when filtering compounds for drug-likeness or prioritizing leads by predicted safety.
Instalação
$ install --globalskills.sh
Uso
Depois de instalar, você pode usar esta skill executando o seguinte comando no terminal:
skills use bio-admet-prediction