A Study on the Effect of the Substituent against PAK4 Inhibition Using In Silico Methods.

Hye Ree Yoon¹, Chong Chul Chai², Cheol Hee Kim², Nam Sook Kang¹

¹Graduate School of New Drug Discovery and Development, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon 34134, Korea.

²Pharos iBio Co., Ltd. #1408, 38 Heungan-daero 427, Dongan-gu, Anyang-si 14059, Korea.

PubMed PMC DOI PDF

Abstract

The intrinsic inductive properties of atoms or functional groups depend on the chemical properties of either electron-withdrawing groups (EWGs) or electron-donating groups (EDGs). This study aimed to evaluate in silico methods to determine whether changes in chemical properties of the compound by single atomic substitution affect the biological activity of target proteins and whether the results d…

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