Virtual Ligand-Assisted Optimization: A Rational Strategy for Ligand Engineering

Ligand engineering is one of the most important, but labor-intensive processes in the development of transition metal catalysis. Historically, this process has been guided by ligand descriptors such as Tolman’s electronic parameter and the cone angle. Analyzing reaction outcomes in terms of these pa...

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Bibliographic Details
Main Author:	Wataru Matsuoka (3877864) (author)
Other Authors:	Taihei Oki (18290602) (author), Ren Yamada (10213681) (author), Tomohiko Yokoyama (18290599) (author), Shinichi Suda (19924341) (author), Carla M. Saunders (6298355) (author), Bastian Bjerkem Skjelstad (9618423) (author), Yu Harabuchi (1319154) (author), Natalie Fey (407870) (author), Satoru Iwata (1816159) (author), Satoshi Maeda (1247163) (author)
Published:	2024
Subjects:	Biophysics Biochemistry Medicine Molecular Biology Pharmacology Biotechnology Computational Biology Space Science Biological Sciences not elsewhere classified Mathematical Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified simple mathematical operations controlling catalytic pathways arbitrary objective functions analyzing reaction outcomes transition metal catalysis design principle suggested optimize ligands within directed ligand engineering transition states guiding principle virtual ligand optimal ligand ligand descriptors directed optimization wide variety understand outliers typical strategies tolman ’ terminal ynamide successfully found selective hydrogermylation results highlight regression approaches rational strategy practical utility parameter space intensive processes equilibrium structures enabled chemists electronic parameter derivative values cone angle computational approach based ligands analyses rely
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Virtual Ligand-Assisted Optimization: A Rational Strategy for Ligand Engineering

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