We want to release an AI co-scientist tool that will iteratively adjust selection of setup/equilibration/simulation/analysis tools and settings to optimise the predictive accuracy of a drug-binding workflow for a specified drug target and benchmarking ligands set. The system will output an optimised pipeline that can be exported and used for follow up high throughput drug screening studies.
We want to release an AI co-scientist tool that will iteratively adjust selection of setup/equilibration/simulation/analysis tools and settings to optimise the predictive accuracy of a drug-binding workflow for a specified drug target and benchmarking ligands set. The system will output an optimised pipeline that can be exported and used for follow up high throughput drug screening studies.