Cargando…

Data-driven discovery of cardiolipin-selective small molecules by computational active learning

Subtle variations in the lipid composition of mitochondrial membranes can have a profound impact on mitochondrial function. The inner mitochondrial membrane contains the phospholipid cardiolipin, which has been demonstrated to act as a biomarker for a number of diverse pathologies. Small molecule dy...

Descripción completa

Detalles Bibliográficos
Autores principales:	Mohr, Bernadette, Shmilovich, Kirill, Kleinwächter, Isabel S., Schneider, Dirk, Ferguson, Andrew L., Bereau, Tristan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9019913/ https://www.ncbi.nlm.nih.gov/pubmed/35656132 http://dx.doi.org/10.1039/d2sc00116k

Ejemplares similares

CLiB – a novel cardiolipin-binder isolated via data-driven and in vitro screening
por: Kleinwächter, Isabel, et al.
Publicado: (2022)

The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding Affinity
por: Kleinwächter, Isabel S., et al.
Publicado: (2021)

Discovery of a phase-separating small molecule that selectively sequesters tubulin in cells
por: Ado, Genyir, et al.
Publicado: (2022)

Computational Discovery of TTF Molecules with Deep Generative Models
por: Yakubovich, Alexander, et al.
Publicado: (2021)

Discovery of Small Molecule Inhibitors Targeting the Sonic Hedgehog
por: Yun, Taikangxiang, et al.
Publicado: (2020)

Epitope alteration by small molecules and applications in drug discovery
por: Zhu, Biyue, et al.
Publicado: (2022)

Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular Dynamics
por: Mohr, Bernadette, et al.
Publicado: (2023)

Molecular mechanism of cardiolipin-mediated assembly of respiratory chain supercomplexes
por: Arnarez, C., et al.
Publicado: (2016)

Cardiolipin, and not monolysocardiolipin, preferentially binds to the interface of complexes III and IV
por: Corey, Robin A., et al.
Publicado: (2022)

Editorial: Discovery of Novel Molecules for Corrosion Protection Using Computational Chemistry
por: Obot, Ime B., et al.
Publicado: (2018)

Small molecule PROTACs: an emerging technology for targeted therapy in drug discovery
por: Pei, Haixiang, et al.
Publicado: (2019)

Cardiolipin Structure and Oxidation Are Affected by Ca(2+) at the Interface of Lipid Bilayers
por: Miranda, Érica G. A., et al.
Publicado: (2020)

Fluorescent Ligand-Based Discovery of Small-Molecule Sulfonamide Agonists for GPR120
por: Ma, Siyue, et al.
Publicado: (2022)

Signaling Pathway and Small-Molecule Drug Discovery of FGFR: A Comprehensive Review
por: Zheng, Jia, et al.
Publicado: (2022)

Discovery of Non-peptide Small Molecule Allosteric Modulators of the Src-family Kinase, Hck
por: Dorman, Heather R., et al.
Publicado: (2019)

Charge-driven tripod somersault on DNA for ratiometric fluorescence imaging of small molecules in the nucleus
por: Wang, Kang-Nan, et al.
Publicado: (2019)

Benchmarking coarse-grained models of organic semiconductors via deep backmapping
por: Stieffenhofer, Marc, et al.
Publicado: (2022)

DNA display of fragment pairs as a tool for the discovery of novel biologically active small molecules
por: Daguer, J.-P., et al.
Publicado: (2015)

Discovery of small-molecule inhibitors targeting the ribosomal peptidyl transferase center (PTC) of M. tuberculosis
por: Tam, Benjamin, et al.
Publicado: (2019)

AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor
por: Ren, Feng, et al.
Publicado: (2023)

Machine learning-driven new material discovery
por: Cai, Jiazhen, et al.
Publicado: (2020)

The rise of automated curiosity-driven discoveries in chemistry
por: Bustillo, Latimah, et al.
Publicado: (2023)

Computationally driven discovery of SARS-CoV-2 M(pro) inhibitors: from design to experimental validation
por: El Khoury, Léa, et al.
Publicado: (2022)

Selection and Biosensor Application of Aptamers for Small Molecules
por: Pfeiffer, Franziska, et al.
Publicado: (2016)

Determination of proton concentration at cardiolipin-containing membrane interfaces and its relation with the peroxidase activity of cytochrome c
por: Parui, Partha Pratim, et al.
Publicado: (2019)

Data-driven discovery of innate immunomodulators via machine learning-guided high throughput screening
por: Tang, Yifeng, et al.
Publicado: (2023)

Diverse mitochondrial abnormalities in a new cellular model of TAFFAZZIN deficiency are remediated by cardiolipin-interacting small molecules
por: Anzmann, Arianna F., et al.
Publicado: (2021)

Discovery, affinity maturation and multimerization of small molecule ligands against human tyrosinase and tyrosinase-related protein 1
por: Catalano, Marco, et al.
Publicado: (2020)

Computer-aided multi-objective optimization in small molecule discovery
por: Fromer, Jenna C., et al.
Publicado: (2023)

A property-oriented adaptive design framework for rapid discovery of energetic molecules based on small-scale labeled datasets
por: Xie, Yunhao, et al.
Publicado: (2021)

Discovery of small molecule ligands for the von Hippel-Lindau (VHL) E3 ligase and their use as inhibitors and PROTAC degraders
por: Diehl, Claudia J., et al.
Publicado: (2022)

Data-driven discovery of molecular photoswitches with multioutput Gaussian processes
por: Griffiths, Ryan-Rhys, et al.
Publicado: (2022)

Discovery of a small molecule targeting ULK1-modulated cell death of triple negative breast cancer in vitro and in vivo
por: Zhang, Lan, et al.
Publicado: (2017)

Small-Molecule Binding Aptamers: Selection Strategies, Characterization, and Applications
por: Ruscito, Annamaria, et al.
Publicado: (2016)

Discovery and Computational Analyses of Novel Small Molecule Zika Virus Inhibitors
por: Zhu, Siyu, et al.
Publicado: (2019)

Impact of Antioxidants on Cardiolipin Oxidation in Liposomes: Why Mitochondrial Cardiolipin Serves as an Apoptotic Signal?
por: Lokhmatikov, Alexey V., et al.
Publicado: (2016)

Structural insights into cardiolipin replacement by phosphatidylglycerol in a cardiolipin-lacking yeast respiratory supercomplex
por: Hryc, Corey F., et al.
Publicado: (2023)

Automated discovery of noncovalent inhibitors of SARS-CoV-2 main protease by consensus Deep Docking of 40 billion small molecules
por: Gentile, Francesco, et al.
Publicado: (2021)

Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship
por: Shi, Danfeng, et al.
Publicado: (2019)

Small mitochondrial protein NERCLIN regulates cardiolipin homeostasis and mitochondrial ultrastructure
por: Konovalova, Svetlana, et al.
Publicado: (2023)

Cannot write session to /tmp/vufind_sessions/sess_1ouhpthkddcdapkjo3vv49abtl