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

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

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 molecular BBB permeability. Using the three-dimensional (3D)...

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Bibliographic Details
Main Authors: Taeho Kim, Byoung Hoon You, Songhee Han, Ho Chul Shin, Kee-Choo Chung, Hwangseo Park
Format: Article
Language:English
Published: MDPI AG 2021-10-01
Series:International Journal of Molecular Sciences
Subjects:
blood–brain barrier
3D-QSAR
structural alignment
molecular ESP descriptor
artificial neural network
Online Access:https://www.mdpi.com/1422-0067/22/20/10995

Internet

https://www.mdpi.com/1422-0067/22/20/10995

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