Cargando…

Proteochemometric Modeling Identifies Chemically Diverse Norepinephrine Transporter Inhibitors

[Image: see text] Solute carriers (SLCs) are relatively underexplored compared to other prominent protein families such as kinases and G protein-coupled receptors. However, proteins from the SLC family play an essential role in various diseases. One such SLC is the high-affinity norepinephrine trans...

Descripción completa

Detalles Bibliográficos
Autores principales:	Bongers, Brandon J., Sijben, Huub J., Hartog, Peter B. R., Tarnovskiy, Andrey, IJzerman, Adriaan P., Heitman, Laura H., van Westen, Gerard J. P.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10052348/ https://www.ncbi.nlm.nih.gov/pubmed/36926886 http://dx.doi.org/10.1021/acs.jcim.2c01645

Ejemplares similares

Label-free high-throughput screening assay for the identification of norepinephrine transporter (NET/SLC6A2) inhibitors
por: Sijben, Hubert J., et al.
Publicado: (2021)

3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors
por: Gorostiola González, Marina, et al.
Publicado: (2023)

Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram Data
por: van Westen, Gerard J. P., et al.
Publicado: (2013)

Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling
por: Burggraaff, Lindsey, et al.
Publicado: (2019)

Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling
por: van Westen, Gerard J. P., et al.
Publicado: (2014)

Which Compound to Select in Lead Optimization? Prospectively Validated Proteochemometric Models Guide Preclinical Development
por: van Westen, Gerard J. P., et al.
Publicado: (2011)

Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets
por: van Westen, Gerard JP, et al.
Publicado: (2013)

Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening
por: Tuerkova, Alzbeta, et al.
Publicado: (2022)

Proteochemometric modeling in a Bayesian framework
por: Cortes-Ciriano, Isidro, et al.
Publicado: (2014)

Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets
por: van Westen, Gerard JP, et al.
Publicado: (2013)

Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling
por: Cortes-Ciriano, Isidro, et al.
Publicado: (2015)

Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling
por: Tresadern, Gary, et al.
Publicado: (2017)

Predicting the binding type of compounds on the 4 adenosine receptors using proteochemometric models
por: van den Hoven, Olaf, et al.
Publicado: (2010)

MPP(+)-Induced Changes in Cellular Impedance as a Measure for Organic Cation Transporter (SLC22A1-3) Activity and Inhibition
por: Mocking, Tamara A. M., et al.
Publicado: (2022)

A study of the dopamine transporter using the TRACT assay, a novel in vitro tool for solute carrier drug discovery
por: Sijben, Hubert J., et al.
Publicado: (2021)

Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling
por: Cortes-Ciriano, Isidro, et al.
Publicado: (2015)

Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules
por: Paricharak, Shardul, et al.
Publicado: (2015)

Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors
por: Burggraaff, Lindsey, et al.
Publicado: (2020)

Label-free detection of transporter activity via GPCR signalling in living cells: A case for SLC29A1, the equilibrative nucleoside transporter 1
por: Vlachodimou, Anna, et al.
Publicado: (2019)

Impedance-Based Phenotypic Readout of Transporter Function: A Case for Glutamate Transporters
por: Sijben, Hubert J., et al.
Publicado: (2022)

Proteochemometric modeling of HIV protease susceptibility
por: Lapins, Maris, et al.
Publicado: (2008)

Unsupervised Representation Learning for Proteochemometric Modeling
por: Kim, Paul T., et al.
Publicado: (2021)

Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set
por: Lenselink, Eelke B., et al.
Publicado: (2017)

An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A(2A) receptor
por: Liu, Xuhan, et al.
Publicado: (2019)

Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations
por: Jespers, Willem, et al.
Publicado: (2021)

Cancer-Related Somatic Mutations in Transmembrane Helices Alter Adenosine A1 Receptor Pharmacology
por: Wang, Xuesong, et al.
Publicado: (2022)

Linking the Resource Description Framework to cheminformatics and proteochemometrics
por: Willighagen, Egon L, et al.
Publicado: (2011)

Screening of selective histone deacetylase inhibitors by proteochemometric modeling
por: Wu, Dingfeng, et al.
Publicado: (2012)

Origin of aromatase inhibitory activity via proteochemometric modeling
por: Simeon, Saw, et al.
Publicado: (2016)

Application of fourier transform and proteochemometrics principles to protein engineering
por: Cadet, Frédéric, et al.
Publicado: (2018)

Proteochemometric Method for pIC50 Prediction of Flaviviridae
por: Singh, Divye, et al.
Publicado: (2022)

Quantitative prediction of selectivity between the A(1) and A(2A) adenosine receptors
por: Burggraaff, Lindsey, et al.
Publicado: (2020)

Identification of V6.51L as a selectivity hotspot in stereoselective A(2B) adenosine receptor antagonist recognition
por: Wang, Xuesong, et al.
Publicado: (2021)

Unbiased descriptor and parameter selection confirms the potential of proteochemometric modelling
por: Freyhult, Eva, et al.
Publicado: (2005)

Balancing Data on Deep Learning-Based Proteochemometric Activity Classification
por: Lopez-del Rio, Angela, et al.
Publicado: (2021)

DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning
por: Liu, Xuhan, et al.
Publicado: (2023)

Structure Modeling of the Norepinephrine Transporter
por: Góral, Izabella, et al.
Publicado: (2020)

Reduced hepatitis B and D viral entry using clinically applied drugs as novel inhibitors of the bile acid transporter NTCP
por: Donkers, Joanne M., et al.
Publicado: (2017)

Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening
por: Paricharak, Shardul, et al.
Publicado: (2016)

Depletion of cardiac catecholamine stores impairs cardiac norepinephrine re-uptake by downregulation of the norepinephrine transporter
por: Kreusser, Michael M., et al.
Publicado: (2017)

Cannot write session to /tmp/vufind_sessions/sess_k58um7pf0gs283j17d6sr14l4o