scholarly journals Assessing Scaffold Diversity of Kinase Inhibitors Using Alternative Scaffold Concepts and Estimating the Scaffold Hopping Potential for Different Kinases

Molecules ◽  
2017 ◽  
Vol 22 (5) ◽  
pp. 730 ◽  
Author(s):  
◽  
Keyword(s):  
Kinase Inhibitors ◽  
Scaffold Hopping ◽  
Scaffold Diversity ◽  
Alternative Scaffold

Deep learning-driven scaffold hopping in the discovery of Akt kinase inhibitors

2021 ◽  
Vol 57 (81) ◽  
pp. 10588-10591
Author(s):  
Zuqin Wang ◽  
Ting Ran ◽  
Fang Xu ◽  
Chang Wen ◽  
Shukai Song ◽  
...  
Keyword(s):  
Neural Network ◽  
Deep Learning ◽  
Kinase Inhibitors ◽  
Kinase Inhibitor ◽  
Scaffold Hopping ◽  
High Potency ◽  
Akt Kinase

A deep conditional transformer neural network, SyntaLinker, was used for scaffold hopping in the discovery of Akt inhibitors. A novel Akt kinase inhibitor 1d with high potency (Akt1 IC50 = 88 nM, U937 IC50 = 0.39 μM) was discovered.

N-substituted 2′-(aminoaryl)benzothiazoles as kinase inhibitors: Hit identification and scaffold hopping

2009 ◽  
Vol 19 (5) ◽  
pp. 1349-1356 ◽  
Author(s):  
Stefan Tasler ◽  
Oliver Müller ◽  
Tanja Wieber ◽  
Thomas Herz ◽  
Rolf Krauss ◽  
...  
Keyword(s):  
Kinase Inhibitors ◽  
Scaffold Hopping ◽  
Hit Identification

scholarly journals A Deep Learning Based Scaffold Hopping Strategy for the Design of Kinase Inhibitors

2021 ◽  
Author(s):  
Lizhao Hu ◽  
Yuyao Yang ◽  
Shuangjia Zheng ◽  
Jun Xu ◽  
Ting Ran ◽  
...  
Keyword(s):  
Deep Learning ◽  
Drug Design ◽  
Large Scale ◽  
Kinase Inhibitors ◽  
Learning Strategy ◽  
Binding Motif ◽  
Scaffold Hopping

Scaffold hopping is a widely used strategy for drug design towards kinase inhibitors. In current study, we proposed a fragment-based deep learning strategy for scaffold hopping towards the conserved hinge binding motif of kinase inhibitors in a large scale.

B-Raf kinase inhibitors: Hit enrichment through scaffold hopping

2010 ◽  
Vol 20 (8) ◽  
pp. 2431-2434 ◽  
Author(s):  
Ariamala Gopalsamy ◽  
Mengxiao Shi ◽  
Yongbo Hu ◽  
Frederick Lee ◽  
Larry Feldberg ◽  
...  
Keyword(s):  
Kinase Inhibitors ◽  
Scaffold Hopping ◽  
Raf Kinase

scholarly journals A Deep Learning Based Scaffold Hopping Strategy for the Design of Kinase Inhibitors

2021 ◽  
Author(s):  
Lizhao Hu ◽  
Yuyao Yang ◽  
Shuangjia Zheng ◽  
Jun Xu ◽  
Ting Ran ◽  
...  
Keyword(s):  
Deep Learning ◽  
Drug Design ◽  
Large Scale ◽  
Kinase Inhibitors ◽  
Learning Strategy ◽  
Binding Motif ◽  
Scaffold Hopping

Scaffold hopping is a widely used strategy for drug design towards kinase inhibitors. In current study, we proposed a fragment-based deep learning strategy for scaffold hopping towards the conserved hinge binding motif of kinase inhibitors in a large scale.

Scaffold hopping identifies 6,8-disubstituted purines as novel anaplastic lymphoma kinase inhibitors

2018 ◽  
Vol 126 ◽  
pp. 89-94 ◽  
Author(s):  
Laura Schlütke ◽  
Markus Immer ◽  
Lutz Preu ◽  
Frank Totzke ◽  
Christoph Schächtele ◽  
...  
Keyword(s):  
Anaplastic Lymphoma Kinase ◽  
Kinase Inhibitors ◽  
Scaffold Hopping ◽  
Anaplastic Lymphoma
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