HadiaAmahli
commented
6 months ago All the tasks in the last meeting (as mentioned above) have been discussed, however we end up with result that UCL and Diamond team will work together on this project with some assistance of MML team in terms of competitional chemistry. Our team at UCL visited Diamond house on 22nd March 2024 and discussed the utilisation of Diamond tools to design the fragment based compounds using merging and growing strategies. Also, DLS team visited us at UCL on 15th April to discuss the curation strategies of multiple compounds' sets uploaded on Fragalysis. All tasks have been assigned, that's why we close this issue.
on 5th Feb 2023, the 1st chemistry meeting was held in presence of (computational/ medicinal chemists and DLS team) to discuss the compounds screening/ triage and the team agreed to distribute the tasks: 1- Jasmin (DLS team) will send the structure of ~80 fragments in total by the end of Feb. 2- Kostya will screen some designed compounds based on the fragments and the ligands he has. 3- Denis will help to remove the bad candidates with low binding affinity based on his module. 4- Hadia will select the best candidates and design analogues based on the previous results, also she will purchase these analogues if they are commercially available or to synthesize them if they are not.