A vending machine for drug-like molecules - automated synthesis of virtual screening hits

• Published in: Chemical science (Cambridge) Vol. 13; no. 48; pp. 14292 - 14299
• Main Authors: McMillan, Angus E, Wu, Wilson W. X, Nichols, Paula L, Wanner, Benedikt M, Bode, Jeffrey W
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 14.12.2022; The Royal Society of Chemistry
• Subjects: Aldehydes; Amines; Automation; Chemical synthesis; Chemistry; Commercial buildings; Consoles; Digital libraries; Screening; Vending machines; Virtual libraries

As a result of high false positive rates in virtual screening campaigns, prospective hits must be synthesised for validation. When done manually, this is a time consuming and laborious process. Large "on-demand" virtual libraries (>7 × 10 12 members), suitable for preparation using caps...