On Tuesday, September 10, at the Indianapolis American Chemical Society (ACS) National Meeting, Hanneke Jansen accepted the ChemLuminary Award from the ACS on behalf of the Computers in Chemistry Division in the category “Innovation and Outstanding Service to Members of a Division” for the Teach-Discover-Treat initiative.
The initiative, under the guidance of the steering committee, has produced a set of 6 tutorials through engaging the scientific community by way of a competition. Three partnerships were established with experts in specific neglected disease challenges to feed the competition with datasets that included held-out test sets and commitments to follow-up on computational predictions with actual wet-lab drug discovery activities. Based on two winning submissions, anti-malaria discovery activities started and resulted in screening of 1,000 commercially available compounds predicted to be hits for plasmodium dihydroorotate dehydrogenase (DHODH). While most of the confirmed hits are close analogues to known DHODH inhibitors, 5 compounds from this effort are considered novel hits. The tutorials are freely available on the TDT website and the scientific results are being written up for publication.
The initiative, under the guidance of the steering committee, has produced a set of 6 tutorials through engaging the scientific community by way of a competition. Three partnerships were established with experts in specific neglected disease challenges to feed the competition with datasets that included held-out test sets and commitments to follow-up on computational predictions with actual wet-lab drug discovery activities. Based on two winning submissions, anti-malaria discovery activities started and resulted in screening of 1,000 commercially available compounds predicted to be hits for plasmodium dihydroorotate dehydrogenase (DHODH). While most of the confirmed hits are close analogues to known DHODH inhibitors, 5 compounds from this effort are considered novel hits. The tutorials are freely available on the TDT website and the scientific results are being written up for publication.
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