AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors

The hit identification stage of a drug discovery program generally involves the design of novel chemical scaffolds with desired biological activity against the target(s) of interest. One common approach is scaffold hopping, which is the manual design of novel scaffolds based on known chemical matter...

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Bibliographic Details
Main Author:	Pieter H. Bos (1878256) (author)
Other Authors:	Fabio Ranalli (10490851) (author), Emelie Flood (5742350) (author), Shawn Watts (10674423) (author), Daigo Inoyama (3688537) (author), Jennifer L. Knight (1293792) (author), Anthony J. Clark (1650268) (author), Andrew Placzeck (19793989) (author), Jiashi Wang (2341888) (author), Aleksey I. Gerasyuto (2175804) (author), Sarah Silvergleid (19793992) (author), Wu Yin (815951) (author), Shaoxian Sun (2261440) (author), Robert Abel (1441678) (author), Sathesh Bhat (1436737) (author)
Published:	2024
Subjects:	Biochemistry Pharmacology Biotechnology Evolutionary Biology Science Policy Plant Biology Space Science Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified single known ligand favorable property space drug discovery campaigns de novo </ bring forward high selecting suboptimal scaffolds known chemical matter improving biological activity desired biological activity refining chemical scaffolds prioritize chemical scaffolds one major limitation selectivity using active novel scaffolds based potent wee1 inhibitors one common approach displaying good potency advance lead optimization 23 billion molecules novel chemical scaffolds hit identification stage coredesign rapidly explored excellent plk1 selectivity scaffold design algorithm chemical scaffolds biological targets another limitation rapidly identify rapidly analyze identification requirements identification process design algorithm improved selectivity vast range validate coredesign systematically exploring significantly speed several compounds scaffold hopping results suggest receptor structure physicochemical attributes manual design learning fep large amount identify 1 could lead coredesign ), core design allowing teams
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AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors

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