2561-17-3Relevant articles and documents
Ferroelectric and Spin Crossover Behavior in a Cobalt(II) Compound Induced by Polar-Ligand-Substituent Motion
Akiyoshi, Ryohei,Dekura, Shun,Donoshita, Masaki,Hayami, Shinya,Kitagawa, Hiroshi,Kitagawa, Yasutaka,Komatsumaru, Yuki,Lindoy, Leonard F.,Yoshida, Yukihiro
, p. 12717 - 12722 (2021)
Ferroelectric spin crossover (SCO) behavior is demonstrated to occur in the cobalt(II) complex, [Co(FPh-terpy)2](BPh4)2?3ac (1?3 ac; FPh-terpy=4′-((3-fluorophenyl)ethynyl)-2,2′:6′,2′′-terpyridine) and is dependent on the d
Reaction discovery using acetylene gas as the chemical feedstock accelerated by the stop-flow micro-tubing reactor system
Xue, Fei,Deng, Hongping,Xue, Chengwen,Mohamed, Dara Khairunnisa Binte,Tang, Karen Yuanting,Wu, Jie
, p. 3623 - 3627 (2017/07/11)
Acetylene gas has been applied as a feedstock under transition-metal catalysis and photo-redox conditions to produce important chemicals including terminal alkynes, fulvenes, and fluorinated styrene compounds. The reaction discovery process was accelerated through the use of stop-flow micro-tubing reactors. This reactor prototype was developed by joining elements from both continuous micro-flow and conventional batch reactors, which was convenient and effective for gas/liquid reaction screening. Notably, the developed transformations were either inefficient or unsuccessful in conventional batch reactors. Its success relies on the unique advantages provided by this stop-flow micro-tubing reactor system.
Rapid discovery of a novel series of Abl kinase inhibitors by application of an integrated microfluidic synthesis and screening platform
Desai, Bimbisar,Dixon, Karen,Farrant, Elizabeth,Feng, Qixing,Gibson, Karl R.,Van Hoorn, Willem P.,Mills, James,Morgan, Trevor,Parry, David M.,Ramjee, Manoj K.,Selway, Christopher N.,Tarver, Gary J.,Whitlock, Gavin,Wright, Adrian G.
supporting information, p. 3033 - 3047 (2013/05/22)
Drug discovery faces economic and scientific imperatives to deliver lead molecules rapidly and efficiently. Using traditional paradigms the molecular design, synthesis, and screening loops enforce a significant time delay leading to inefficient use of data in the iterative molecular design process. Here, we report the application of a flow technology platform integrating the key elements of structure-activity relationship (SAR) generation to the discovery of novel Abl kinase inhibitors. The platform utilizes flow chemistry for rapid in-line synthesis, automated purification, and analysis coupled with bioassay. The combination of activity prediction using Random-Forest regression with chemical space sampling algorithms allows the construction of an activity model that refines itself after every iteration of synthesis and biological result. Within just 21 compounds, the automated process identified a novel template and hinge binding motif with pIC50 > 8 against Abl kinase - both wild type and clinically relevant mutants. Integrated microfluidic synthesis and screening coupled with machine learning design have the potential to greatly reduce the time and cost of drug discovery within the hit-to-lead and lead optimization phases.
