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 ResearchMeSH KeywordsComputing MethodologiesCOVID-19Drug DesignHumansMolecular Dynamics SimulationQuantum TheorySARS-CoV-2SoftwareWorkflowConceptsQuantum 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 studyComputerQuantum computing at the frontiers of biological sciences
Emani PS, Warrell J, Anticevic A, Bekiranov S, Gandal M, McConnell MJ, Sapiro G, Aspuru-Guzik A, Baker JT, Bastiani M, Murray JD, Sotiropoulos SN, Taylor J, Senthil G, Lehner T, Gerstein MB, Harrow AW. Quantum computing at the frontiers of biological sciences. Nature Methods 2021, 18: 701-709. PMID: 33398186, PMCID: PMC8254820, DOI: 10.1038/s41592-020-01004-3.Peer-Reviewed Original Research