A vending machine for drug-like molecules – automated synthesis of virtual screening hits
Angus E. McMillan, Wilson W. X. Wu, Paula L. Nichols, Benedikt M. Wanner, Jeffrey W. Bode
Abstract
. In comparison to manual workflows, this approach provided a 10-fold improvement in user efficiency. A streamlined method of relative stereochemical assignment was also devised to augment the rapid synthesis. User efficiency was further improved to 100-fold by downscaling and parallelising capsule-based chemistry on 96-well plates equipped with filter bases. This work demonstrates that automated synthesis consoles can enable the rapid and reliable preparation of attractive virtual screening hits from large virtual libraries.
Topics & Concepts
Virtual screeningDrugComputer scienceDrug discoveryCombinatorial chemistryComputational biologyNanotechnologyChemistryData sciencePharmacologyMedicineMaterials scienceBiologyBiochemistryComputational Drug Discovery MethodsGenetics, Bioinformatics, and Biomedical ResearchBioinformatics and Genomic Networks