Integration of the Butina algorithm and ensemble learning strategies for the advancement of a pharmacophore ligand-based model: an in silico investigation of apelin agonists

Integration of the Butina algorithm and ensemble learning strategies for the advancement of a pharmacophore ligand-based model: an in silico investigation of apelin agonists

Introduction: 3D pharmacophore models describe the ligand’s chemical interactions in their bioactive conformation. They offer a simple but sophisticated approach to decipher the chemically encoded ligand information, making them a valuable tool in drug design.Methods: Our research summarized the key...

Full description

Bibliographic Details
Main Authors: Xuan-Truc Dinh Tran, Tieu-Long Phan, Van-Thinh To, Ngoc-Vi Nguyen Tran, Nhu-Ngoc Song Nguyen, Dong-Nghi Hoang Nguyen, Ngoc-Tam Nguyen Tran, Tuyen Ngoc Truong
Format: Article
Language:English
Published: Frontiers Media S.A. 2024-04-01
Series:Frontiers in Chemistry
Subjects:
3D pharmacophore model
APJ receptor agonist
butina clustering algorithm
ensemble learning method
drug discovery
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2024.1382319/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2024.1382319/full

Similar Items