Derivation of Highly Predictive 3D-QSAR Models for hERG Channel Blockers Based on the Quantum Artificial Neural Network Algorithm

Autor: Taeho Kim, Kee-Choo Chung, Hwangseo Park

Publikováno v: Pharmaceuticals, Vol 16, Iss 11, p 1509 (2023)

The hERG potassium channel serves as an annexed target for drug discovery because the associated off-target inhibitory activity may cause serious cardiotoxicity. Quantitative structure–activity relationship (QSAR) models were developed to predict i

Externí odkaz: https://doaj.org/article/aa96ba85aeb346c1846009cfd54f653b

Quantum Artificial Neural Network Approach to Derive a Highly Predictive 3D-QSAR Model for Blood-Brain Barrier Passage

Autor: Byoung Hoon You, Kee-Choo Chung, Taeho Kim, Songhee Han, Ho-Chul Shin, Hwangseo Park

Publikováno v: International Journal of Molecular Sciences
Volume 22
Issue 20
International Journal of Molecular Sciences, Vol 22, Iss 10995, p 10995 (2021)

A successful passage of the blood–brain barrier (BBB) is an essential prerequisite for the drug molecules designed to act on the central nervous system. The logarithm of blood–brain partitioning (LogBB) has served as an effective index of molecul

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0dceb6e60dda2b58154576697014dfd9
https://pubmed.ncbi.nlm.nih.gov/34681653