Preemptible-based scaffold hopping

An apparatus for molecular scaffold hopping, the apparatus comprising:

• a scheduler computer, the scheduler computer including a processor and an interface, wherein:
• the processor is configured to prepare instructions to perform a plurality of separate computational tasks, wherein each of the separate computational tasks includes calculating one or more chemical properties for a query molecule or for molecules in a library of molecules, wherein one or more of the plurality of separate computational tasks are preemptible computing instances, wherein at least one of the separate computational tasks to calculate the one or more chemical properties includes calculating a 2D molecular fingerprint difference between the query molecule and one of the molecules of the library of molecules, and, calculating a Tanimoto molecular fingerprint similarity score representative of the 2D molecular fingerprint difference;
• and
• the interface is configured to:
• send the instructions to a job runner computer,
• receive from the job runner computer, a status indicator of each of the plurality of separate computational tasks, wherein the status indicator is one of:
• an incomplete computing instance, a completed computing instance, or a failed computing instance, and
• resend to the job runner computer, the instructions that correspond to the separate computational tasks having the status indicator of the failed computing instance to thereby increase fault-tolerance against the one or more of the plurality of separate computational tasks not attaining the status indicator of the completed computing instance.

A non-transitory computer-readable storage media comprising instructions stored thereon which, when executed, cause a computer system to perform a method of molecular scaffold hopping, the comprising:

• sending instructions, from an interface of a scheduler computer to a job runner computer, the instructions prepared by a processor of the scheduler computer, to perform a plurality of separate computational tasks, wherein each of the separate computational tasks includes calculating one or more chemical properties for a query molecule or for molecules in a library of molecules, wherein one or more of the plurality of separate computational tasks performed on the job runner computer are preemptible computing instances, wherein the separate computational tasks to calculate the one or more chemical properties includes:
• calculating a 2D molecular fingerprint difference between the query molecule and one of the molecules of the library of molecules;
• and
• calculating a Tanimoto molecular fingerprint similarity score representative of the 2D molecular fingerprint difference;
• receiving status indicators, by the interface, the status indicators sent from the job runner computer, for each of the plurality of separate computational tasks, wherein each of the status indicators are one of:
• an incomplete computing instance, a completed computing instance, or a failed computing instance;
• and
• resending to the job runner computer by the interface, the instructions to the job runner computer that correspond to the separate computational tasks having the one status indicator of the failed computing instance to thereby increase fault-tolerance against the one or more of the plurality of separate computational tasks not attaining the status indicator of the completed computing instance.