NF-ADMET-AI

nf-admet-ai is nextflow workflow designed to allow robust usage of admet-ai. ADMET: The evaluation of pharmacokinetics and toxicity is crucial for the design of new therapeutic candidates. In silico virtual screens and generative AI output a vast number of molecules that must be filtered to a tractable number for synthesis and experimental validation. An effective primary filter is to evaluate candidate compounds based on their Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties.

References: The ADMET-AI code can be found at (https://github.com/swansonk14/admet_ai), and ADMET-AI is described in detail in this paper: ADMET-AI: A machine learning ADMET platform for evaluation of large-scale chemical libraries. Please cite us if ADMET-AI is useful in your work.

Dependencies

Nf-ADMET-AI require running in an environment containing the listed programs. The required docker images will be automatically pulled when initating first run. Please go to source for installation instructions:

• Nextflow
• Docker

Usage

Nf-ADMET-AI take an input file containing chemical smiles and output ADMET metrics. An example of the proper formatted input file can be found in the test folder.

 nextflow run ADMETPipeline.nf --inputfile <path_to_input_file> --outdir <path_to_output_directory>

Testing and Set-up

If first time running we recommend running test data. Provided in sample Test folder is an input.csv file containing chemical smiles. To run command:

nextflow run ADMETPipeline.nf --inputfile ./test/input.csv --outdir ./results/