Article
Effect of Structural Descriptors on the Design of Cyclin Dependent Kinase Inhibitors Using Similarity-based Molecular Evolution.
Molecular informatics - 1 May 2020
Kawai Kentaro, Karuo Yukiko, Tarui Atsushi, Sato Kazuyuki, Omote Masaaki
Abstract excerpt
In this study, we evaluated the effect of structural descriptors on the in silico design of bioactive compounds. The authors have proposed a molecular design technique for designing new bioactive compounds. In this approach, known fragments are combined to generate new structures, which are evolved to increase the similarity to a known active compound. We generated the structure of CDK2 inhibitors using four...
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