Ontology highlight
ABSTRACT:
SUBMITTER: Rataj K
PROVIDER: S-EPMC6100008 | biostudies-literature | 2018 May
REPOSITORIES: biostudies-literature
Rataj Krzysztof K Kelemen Ádám Andor ÁA Brea José J Loza María Isabel MI Bojarski Andrzej J AJ Keserű György Miklós GM
Molecules (Basel, Switzerland) 20180510 5
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-HT<sub>2B</sub>R versus 5-HT<sub>1B</sub>R selectivity. Our approach employs the hierarchical combination of machine learning methods, docking, and multiple scoring methods. First, we applied machine learning tools to filter a large database of druglike compounds by the new Neighbouring Substructures Fingerprint (NS ...[more]