New version in Production – v1.7.4
A new version of MCPairs Online (v1.7.4) was implemented last week with changes to the backend processing of MyPairs submissions. A new design was used to handle large files of compounds through Direct Matched Pair finding and Permutative Matched Molecular Pair Analysis (P-MMPA).
Change Log v1.7.4
- Direct Matched Pairs files up to:
- 10 000 compounds can be submitted.
P-MMPA up to:
- 1 Generation limit increased from 3000 to 5000 compounds
- 2 Generation limit increased to 1000 compounds
- 3 Generation limit decreased to 500 compounds
What was the reason for doing this:
We have found with larger numbers of compound that running the compound through 3 generations can cause a combinatorial explosion. Our test file of 2904 Delta-Opioid compounds, when run at 3 generation setting, produced over 1.2 million compound suggestions. There are two problems with this kind of output i) too large to process through the output ii) the combined error for each prediction, in later generations, is much larger. This combinatorial explosion also required 250 CPUs to complete in few hours, which also made the run more expensive to compute. Given these factors we have chosen to limit the number of compounds to generations larger than 1. If any user believes there is value in running their dataset at a higher number of generations then please contact us at firstname.lastname@example.org and we can run the job on one of our servers. Please note we may will pass on additional computing charges.
If your job exceeds the limit the error message will look like this: