The first BioSolveIT Drugathon has concluded and the feedback is overwhelming. Over 400 people from around the globe have registered to this unique drug discovery event where research from around the globe collaborate on a single target structure to design novel compounds. The group of Prof. Anna Hirsch volunteered to provide the exclusive structure of Klebsiella pneumoniae 1-deoxy-d-xylulose 5-phosphate synthase (DXPS) complexed with thiamine diphosphate as a starting point for the drug hunt.
Working with both BioSolveIT platforms SeeSAR and infiniSee, participants investigated possible drug candidates from our partners’ make-on-demand Chemical Spaces. The individual creativity and knowledge lead to an accumulation of novel scaffolds and replacements for the starting molecule. Here we present an excerpt of promising candidates with promising predicted affinities by HYDE.
Several proposals successfully replaced the diphosphate group of TPP which has unfavorable physicochemical properties due to the negative charges. Furthermore, many submissions found replacement for the pyrimidine moiety with interesting binding motives.
In total we received over 7,000 compound proposals from 258 individual submissions. After validation of the candidates we will proceed with a follow up and purchase the most promising candidates for in vitro testing. BioSolveIT is proud to provide 10,000 € for the acquisition of the compounds to support independent drug discovery projects for scarcely investigated diseases and targets.
We are very grateful for every single contribution and submission by the community. This wonderful event was only possible due to the curiosity and efforts of the researchers. Finally, we are very excited for the next steps and will keep the community updated on the results.