Contrastive learning-based drug screening model for GluN1/GluN3A inhibitors

Das S, Sasaki YF, Rothe T, Premkumar LS, Takasu M, Crandall JE, et al. Increased NMDA current and spine density in mice lacking the NMDA receptor subunit NR3A. Nature. 1998;393:377–81.

Article  CAS  PubMed  Google Scholar 

Perez-Otano I, Schulteis CT, Contractor A, Lipton SA, Trimmer JS, Sucher NJ, et al. Assembly with the NR1 subunit is required for surface expression of NR3A-containing NMDA receptors. J Neurosci. 2001;21:1228–37.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Chatterton JE, Awobuluyi M, Premkumar LS, Takahashi H, Talantova M, Shin Y, et al. Excitatory glycine receptors containing the NR3 family of NMDA receptor subunits. Nature. 2002;415:793–8.

Article  CAS  PubMed  Google Scholar 

Ciabarra AM, Sullivan J, Gahn LG, Pecht G, Heinemann S, Sevarino KA. Cloning and characterization of chi-1: a developmentally regulated member of a novel class of the ionotropic glutamate receptor family. J Neurosci. 1995;15:6498–508.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Sucher NJ, Akbarian S, Chi CL, Leclerc CL, Awobuluyi M, Deitcher DL, et al. Developmental and regional expression pattern of a novel NMDA receptor-like subunit (NMDAR-L) in the rodent brain. J Neurosci. 1995;15:6509–20.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Sasaki YF, Rothe T, Premkumar LS, Das S, Cui J, Talantova MV, et al. Characterization and comparison of the NR3A subunit of the NMDA receptor in recombinant systems and primary cortical neurons. J Neurophysiol. 2002;87:2052–63.

Article  CAS  PubMed  Google Scholar 

Seki T, Namba T, Mochizuki H, Onodera M. Clustering, migration, and neurite formation of neural precursor cells in the adult rat hippocampus. J Comp Neurol. 2007;502:275–90.

Article  CAS  PubMed  Google Scholar 

Murillo A, Navarro AI, Puelles E, Zhang Y, Petros TJ, Pérez-Otaño I. Temporal dynamics and neuronal specificity of Grin3a expression in the mouse forebrain. Cereb Cortex. 2021;31:1914–26.

Article  PubMed  Google Scholar 

Mueller HT, Meador-Woodruff JH. NR3A NMDA receptor subunit mRNA expression in schizophrenia, depression and bipolar disorder. Schizophr Res. 2004;71:361–70.

Article  PubMed  Google Scholar 

Marco S, Giralt A, Petrovic MM, Pouladi MA, Martínez-Turrillas R, Martínez-Hernández J, et al. Suppressing aberrant GluN3A expression rescues NMDA receptor dysfunction, synapse loss and motor and cognitive decline in Huntington’s disease models. Nat Med. 2013;19:1030.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Pfisterer U, Petukhov V, Demharter S, Meichsner J, Thompson JJ, Batiuk MY, et al. Identification of epilepsy-associated neuronal subtypes and gene expression underlying epileptogenesis. Nat Commun. 2020;11:5038.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Yuan T, Mameli M, O’Connor EC, Dey PN, Verpelli C, Sala C, et al. Expression of cocaine-evoked synaptic plasticity by GluN3A-containing NMDA receptors. Neuron. 2013;80:1025–38.

Article  CAS  PubMed  Google Scholar 

Bossi S, Pizzamiglio L, Paoletti P. Excitatory GluN1/GluN3A glycine receptors (eGlyRs) in brain signaling. Trends Neurosci. 2023;46:667–81.

Article  CAS  PubMed  Google Scholar 

Grand T, Abi Gerges S, David M, Diana MA, Paoletti P. Unmasking GluN1/GluN3A excitatory glycine NMDA receptors. Nat Commun. 2018;9:4769.

Article  PubMed  PubMed Central  Google Scholar 

Otsu Y, Darcq E, Pietrajtis K, Mátyás F, Schwartz E, Bessaih T, et al. Control of aversion by glycine-gated GluN1/GluN3A NMDA receptors in the adult medial habenula. Science. 2019;366:250–4.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Bossi S, Dhanasobhon D, Ellis-Davies GC, Frontera J, Van Velze MdB, Lourenco J, et al. GluN3A excitatory glycine receptors control adult cortical and amygdalar circuits. Neuron. 2022;110:2438–54.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Zeng Y, Zheng Y, Zhang T, Ye F, Zhan L, Kou Z, et al. Identification of a subtype- selective allosteric inhibitor of GluN1/GluN3 NMDA receptors. Front Pharmacol. 2022;13:888308.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Hemelikova K, Kolcheva M, Skrenkova K, Kaniakova M, Horak M. Lectins modulate the functional properties of GluN1/GluN3-containing NMDA receptors. Neuropharmacology. 2019;157:107671.

Article  CAS  PubMed  Google Scholar 

Kvist T, Greenwood JR, Hansen KB, Traynelis SF, Bräuner-Osborne H. Structure- based discovery of antagonists for GluN3-containing N-methyl-D-aspartate receptors. Neuropharmacology. 2013;75:324–36.

Article  CAS  PubMed  Google Scholar 

Zhu Z, Yi F, Epplin MP, Liu D, Summer SL, Mizu R, et al. Negative allosteric modulation of GluN1/GluN3 NMDA receptors. Neuropharmacology. 2020;176:108117.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Zhang Y, Hu Y, Han N, Yang A, Liu X, Cai H. A survey of drug-target interaction and affinity prediction methods via graph neural networks. Computers Biol Med. 2023;163:107136.

Article  CAS  Google Scholar 

Wu H, Liu J, Jiang T, Zou Q, Qi S, Cui Z, et al. AttentionMGT-DTA: A multi-modal drug-target affinity prediction using graph transformer and attention mechanism. Neural Netw. 2024;169:623–36.

Article  PubMed  Google Scholar 

Bai G, Pan Y, Zhang Y, Li Y, Wang J, Wang Y, et al. Research advances of molecular docking and molecular dynamic simulation in recognizing interaction between muscle proteins and exogenous additives. Food Chem. 2023;429:136836.

Asiamah I, Obiri SA, Tamekloe W, Armah FA, Borquaye LS. Applications of molecular docking in natural products-based drug discovery. Sci Afr. 2023;20:e01593.

CAS  Google Scholar 

Agu P, Afiukwa C, Orji O, Ezeh E, Ofoke I, Ogbu C, et al. Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management. Sci Rep. 2023;13:13398.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Rácz A, Bajusz D, Héberger K. Effect of dataset size and train/test split ratios in QSAR/QSPR multiclass classification. Molecules. 2021;26:1111.

Article  PubMed  PubMed Central  Google Scholar 

Gentile F, Agrawal V, Hsing M, Ton AT, Ban F, Norinder U, et al. Deep docking: a deep learning platform for augmentation of structure based drug discovery. ACS Cent Sci. 2020;6:939–49.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Mohanty M, Mohanty PS. Molecular docking in organic, inorganic, and hybrid systems: a tutorial review. Monatshefte für Chem-Chem Monthly. 2023;154:683–707.

Article  CAS  Google Scholar 

Kamal IM, Chakrabarti S. MetaDOCK: a combinatorial molecular docking approach. ACS Omega. 2023;8:5850–60.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Neves BJ, Braga RC, Melo-Filho CC, Moreira-Filho JT, Muratov EN, Andrade CH. QSAR-based virtual screening: advances and applications in drug discovery. Front Pharmacol. 2018;9:1275.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Wu Z, Zhu M, Kang Y, Leung ELH, Lei T, Shen C, et al. Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets. Brief Bioinforma. 2021;22:bbaa321.

Article 

Comments (0)

No login
gif