Fingerprint-Based Machine Learning Approach to Identify Potent and Selective 5-HT2BR Ligands

Fingerprint-Based Machine Learning Approach to Identify Potent and Selective 5-HT2BR Ligands

The identification of subtype-selective GPCR (G-protein coupled receptor) ligands is a challenging task. In this study, we developed a computational protocol to find compounds with 5-HT2BR versus 5-HT1BR selectivity. Our approach employs the hierarchical combination of machine learning methods, dock...

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Bibliographic Details
Main Authors: Krzysztof Rataj, Ádám Andor Kelemen, José Brea, María Isabel Loza, Andrzej J. Bojarski, György Miklós Keserű
Format: Article
Language:English
Published: MDPI AG 2018-05-01
Series:Molecules
Subjects:
target selectivity
G-protein coupled receptor
5-HT2BR
chemical fingerprint
Online Access:http://www.mdpi.com/1420-3049/23/5/1137

Internet

http://www.mdpi.com/1420-3049/23/5/1137

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