Insights from incorporating quantum computing into drug design workflows
Lau B, Emani P, Chapman J, Yao L, Lam T, Merrill P, Warrell J, Gerstein M, Lam H. Insights from incorporating quantum computing into drug design workflows. Bioinformatics 2022, 39: btac789. PMID: 36477833, PMCID: PMC9825754, DOI: 10.1093/bioinformatics/btac789.Peer-Reviewed Original ResearchConceptsQuantum machine learningComputer-aided drug designMachine-learning moduleQuantum computing methodsCommercial quantum computersMachine learningJupyter notebooksNeural networkComputing methodClassical baselinesDesign workflowQML modelsQuantum hardwarePython codeAcademic useSupplementary dataQuantum computerWorkflowJudicious partitioningModuleHardwareGitHubClassical counterpartCase studyComputer