How many crystal structures do you need to trust your docking results?

ABSTRACT: Structure-based drug discovery technologies generally require the prediction of putative bound poses of protein:small molecule complexes to prioritize them for synthesis. The predicted structures are used for a variety of downstream tasks such as pose-scoring functions or as a starting point for binding free energy estimation. The accuracy of downstream models depends on how well predicted poses match experimentally-validated poses. Although the ideal input to these downstream tasks would be experimental structures, the time and cost required to collect new experimental structures for synthesized compounds makes obtaining this structure for every input intractable. Thus, leveraging available structural data is required to efficiently extrapolate new designs. Using data from the open scienc

SUBMITTER: Payne AM 

PROVIDER: S-EPMC12485767 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature