AIM:
Select a total of around 500 non covalent compounds for synthesis based primarily on ranking from the computational method used to model the crowd sourced ideas.
DEADLINE:
Compound selections from each method must be made by Wednesday 20th May at the very latest and the earlier a selection can be submitted the better.
The process for selecting compounds is as follows:
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Each person who has run a computational calculation on the set of crowd sourced, non covalent compounds will rank everything that has been modelled using the results of their calculation. Ideally everyone has modelled the full set of crowd sourced ideas (~4000 compounds), but if you have modelled less then rank as many as you have modelled using your chosen scoring function/methodology.
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Post an sdf of your ranked list of compounds in Fragalysis format to your forum post describing your method.
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If possible include an sdf with the full ranked list and a separate sdf containing your top ranked selected compounds aiming for a selection of around 100-200 compounds.
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Your selection will be passed on to the medicinal chemistry team.
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Your selection of compounds should not be biased towards personal preferences, selection should be primarily made using your chosen computational scoring method.
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Each list of compounds from each methodology will be eyeballed by the medicinal chemists for a sanity check, compounds will only be removed if something looks obviously wrong with a compound, again no personal preferences or bias will be used in removing compounds.
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Compound lists will be run through a synthetic accessibility filter.
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Equal numbers of compounds will then be selected from each computational method based on their rank to make up the final selection for synthesis.
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If med chem eyeballing and synthetic accessibility reduces a methods number of compounds below the required number from any particular computational method, the list can be topped up with the next highest ranked compounds from that particular method which pass med chem eyeballing and synthetic accessibility.
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The final combined selection of around 500 compounds will then be submitted for synthesis at a CRO.
Once synthesised and tested we will post analyse the results to determine which computational method has been successful in identifying hit molecules. This will guide us towards which is the best methodology to apply in modelling this protein in the future.