Works matching DE "CHEMICAL libraries"

Results: 763

LPS2336, a New TREK-1 Channel Activator Identified by High Throughput Screening.

Published in:

Biomolecules (2218-273X), 2025, v. 15, n. 5, p. 740, doi. 10.3390/biom15050740

By:

Boyer, Romane;
Bony, Romane;
Maugis, Maxence;
Schopp, Julien;
Leroux, Marion;
Michelin, Clément;
Gonthier, Laurie;
Grzeskiewicz, Quentin;
Jouannet, Alexandre;
Aissouni, Youssef;
Didier, Bruno;
Gulea, Mihaela;
Girard, Nicolas;
Cintrat, Jean-Christophe;
Dumeige, Antoine;
Busserolles, Jérôme;
Ducki, Sylvie;
Lolignier, Stéphane

Publication type:

Article

Corrigendum: Gatifloxacin hydrochloride confers broad-spectrum antibacterial activity against phytopathogenic bacteria.

Published in:

2025

By:

Huang, Yanxia;
Peng, Bin;
Li, Chenhui;
Wu, Yuqin;
Zeng, Zixian;
Tariq, Moh;
Jiang, Lin;
Li, Shun-xiang;
Wu, Dousheng

Publication type:

Correction Notice

Isoetin from Isoetaceae Exhibits Superior Pentatransferase Inhibition in Breast Cancer: Comparative Computational Profiling with FDA-Approved Tucatinib.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 5, p. 662, doi. 10.3390/ph18050662

By:

Al Khzem, Abdulaziz H.;
Alturki, Mansour S.;
Almuzaini, Ohood K.;
Wali, Saad M.;
Almaghrabi, Mohammed;
Aldawsari, Mohammed F.;
Abduljabbar, Maram H.;
Alnemari, Reem M.;
Almalki, Atiah H.;
Rants'o, Thankhoe A.

Publication type:

Article

The Case for Chemical Libraries.

Published in:

Bio-IT World, 2003, v. 2, n. 9, p. 14

By:

Branca, Malorye

Publication type:

Article

Synthesis and Reactivity of Hetero‐Pnictogen Diazonium Analogs Stabilized by Transition Metal Units.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 61, p. 1, doi. 10.1002/chem.202301974

By:

Zimmermann, Lisa;
Riesinger, Christoph;
Balázs, Gábor;
Scheer, Manfred

Publication type:

Article

Tunable Macrocyclic Polyparaphenylene Nanolassos via Copper‐Free Click Chemistry.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 33, p. 1, doi. 10.1002/chem.202300668

By:

Schaub, Tobias A.;
Zieleniewska, Anna;
Kaur, Ramandeep;
Minameyer, Martin;
Yang, Wudi;
Schüßlbauer, Christoph M.;
Zhang, Lina;
Freiberger, Markus;
Zakharov, Lev N.;
Drewello, Thomas;
Dral, Pavlo O.;
Guldi, Dirk M.;
Jasti, Ramesh

Publication type:

Article

Scaffold Remodelling of Diazaspirotricycles Enables Synthesis of Diverse sp<sup>3</sup>‐Rich Compounds With Distinct Phenotypic Effects.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 26, p. 1, doi. 10.1002/chem.202203992

By:

Okolo, Ephraim A.;
Pahl, Axel;
Sievers, Sonja;
Pask, Christopher M.;
Nelson, Adam;
Marsden, Stephen P.

Publication type:

Article

C−C Coupling through Nitrogen Deletion: Application to Library Synthesis.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 4, p. 1, doi. 10.1002/chem.202203470

By:

Holovach, Serhii;
Melnykov, Kostiantyn P.;
Poroshyn, Illia;
Iminov, Rustam T.;
Dudenko, Dmytro;
Kondratov, Ivan;
Levin, Mark;
Grygorenko, Oleksandr O.

Publication type:

Article

Solid‐State Emission and Aggregate Emission of Aroyl‐ S,N‐Ketene Acetals Are Controlled and Tuned by Their Substitution Pattern.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 61, p. 1, doi. 10.1002/chem.202202579

By:

Biesen, Lukas;
Woschko, Dennis;
Janiak, Christoph;
Müller, Thomas J. J.

Publication type:

Article

Teaching an Old Compound New Tricks: Reversible Transamidation in Maleamic Acids.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202201043

By:

Matysiak, Bartosz M.;
Monreal Santiago, Guillermo;
Otto, Sijbren

Publication type:

Article

Cover Feature: Affinity Selections of DNA‐Encoded Chemical Libraries on Carbonic Anhydrase IX‐Expressing Tumor Cells Reveal a Dependence on Ligand Valence (Chem. Eur. J. 35/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 35, p. 8888, doi. 10.1002/chem.202101855

By:

Oehler, Sebastian;
Catalano, Marco;
Scapozza, Ilario;
Bigatti, Martina;
Bassi, Gabriele;
Favalli, Nicholas;
Mortensen, Michael R.;
Samain, Florent;
Scheuermann, Jörg;
Neri, Dario

Publication type:

Article

Affinity Selections of DNA‐Encoded Chemical Libraries on Carbonic Anhydrase IX‐Expressing Tumor Cells Reveal a Dependence on Ligand Valence.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 35, p. 8985, doi. 10.1002/chem.202100816

By:

Oehler, Sebastian;
Catalano, Marco;
Scapozza, Ilario;
Bigatti, Martina;
Bassi, Gabriele;
Favalli, Nicholas;
Mortensen, Michael R.;
Samain, Florent;
Scheuermann, Jörg;
Neri, Dario

Publication type:

Article

DNA‐Encoded Libraries: Hydrazide as a Pluripotent Precursor for On‐DNA Synthesis of Various Azole Derivatives.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 31, p. 8214, doi. 10.1002/chem.202100850

By:

Ma, Fei;
Li, Jie;
Zhang, Shuning;
Gu, Yuang;
Tan, Tingting;
Chen, Wanting;
Wang, Shuyue;
Ma, Peixiang;
Xu, Hongtao;
Yang, Guang;
Lerner, Richard A.

Publication type:

Article

Programmed Multiple C‐H Bond Functionalization of the Privileged 4‐hydroxyquinoline Template.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 28, p. 7764, doi. 10.1002/chem.202100929

By:

Ronzon, Quentin;
Zhang, Wei;
Casaretto, Nicolas;
Mouray, Elisabeth;
Florent, Isabelle;
Nay, Bastien

Publication type:

Article

A DNA‐Encoded Chemical Library Based on Peptide Macrocycles.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 24, p. 7160, doi. 10.1002/chem.202005423

By:

Onda, Yuichi;
Bassi, Gabriele;
Elsayed, Abdullah;
Ulrich, Franziska;
Oehler, Sebastian;
Plais, Louise;
Scheuermann, Jörg;
Neri, Dario

Publication type:

Article

Bioluminescence Profiling of NanoKAZ/NanoLuc Luciferase Using a Chemical Library of Coelenterazine Analogues.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 4, p. 948, doi. 10.1002/chem.201904844

By:

Coutant, Eloi P.;
Gagnot, Glwadys;
Hervin, Vincent;
Baatallah, Racha;
Goyard, Sophie;
Jacob, Yves;
Rose, Thierry;
Janin, Yves L.

Publication type:

Article

Identification of Structure-Activity Relationships from Screening a Structurally Compact DNA-Encoded Chemical Library.

Published in:

Angewandte Chemie, 2015, v. 127, n. 13, p. 3999, doi. 10.1002/ange.201410736

By:

Franzini, Raphael M.;
Ekblad, Torun;
Zhong, Nan;
Wichert, Moreno;
Decurtins, Willy;
Nauer, Angela;
Zimmermann, Mauro;
Samain, Florent;
Scheuermann, Jörg;
Brown, Peter J.;
Hall, Jonathan;
Gräslund, Susanne;
Schüler, Herwig;
Neri, Dario

Publication type:

Article

Drug discovery technologies: Caenorhabditis elegans as a model for anthelmintic therapeutics.

Published in:

Medicinal Research Reviews, 2020, v. 40, n. 5, p. 1715, doi. 10.1002/med.21668

By:

Sepúlveda‐Crespo, Daniel;
Reguera, Rosa M.;
Rojo‐Vázquez, Francisco;
Balaña‐Fouce, Rafael;
Martínez‐Valladares, María

Publication type:

Article

Identification of inhibitors of human ChaC1, a cytoplasmic glutathione degrading enzyme through high throughput screens in yeast.

Published in:

Biochemical Journal, 2024, v. 481, n. 20, p. 1475, doi. 10.1042/BCJ20240447

By:

Suyal, Shradha;
Choudhury, Chinmayee;
Kaur, Deepinder;
Bachhawat, Anand K.

Publication type:

Article

Author’s overview: identifying SARS-CoV-2 antiviral compounds.

Published in:

Biochemical Journal, 2021, v. 478, n. 13, p. 2533, doi. 10.1042/BCJ20210426

By:

Diffley, John F. X.

Publication type:

Article

Identifying SARS-CoV-2 antiviral compounds by screening for small molecule inhibitors of Nsp5 main protease.

Published in:

Biochemical Journal, 2021, v. 478, n. 13, p. 2499, doi. 10.1042/BCJ20210197

By:

Milligan, Jennifer C.;
Zeisner, Theresa U.;
Papageorgiou, George;
Joshi, Dhira;
Soudy, Christelle;
Ulferts, Rachel;
Wu, Mary;
Chew Theng Lim;
Kang Wei Tan;
Weissmann, Florian;
Canal, Berta;
Fujisawa, Ryo;
Deegan, Tom;
Nagaraj, Hema;
Bineva-Todd, Ganka;
Basier, Clovis;
Curran, Joseph F.;
Howell, Michael;
Beale, Rupert;
Labib, Karim

Publication type:

Article

The FAF-Drugs2 server: a multistep engine to prepare electronic chemical compound collections.

Published in:

Bioinformatics, 2011, v. 27, n. 14, p. 2018, doi. 10.1093/bioinformatics/btr333

By:

Lagorce, David;
Maupetit, Julien;
Baell, Jonathan;
Sperandio, Olivier;
Tufféry, Pierre;
Miteva, Maria A.;
Galons, Hervé;
Villoutreix, Bruno O.

Publication type:

Article

Automated procedure for candidate compound selection in GC-MS metabolomics based on prediction of Kovats retention index.

Published in:

Bioinformatics, 2009, v. 25, n. 6, p. 787, doi. 10.1093/bioinformatics/btp056

By:

V. V. Mihaleva;
H. A. Verhoeven;
R. C. H. de Vos;
R. D. Hall;
R. C. H. J. van Ham

Publication type:

Article

Vertical pathway inhibition of receptor tyrosine kinases and BAD with synergistic efficacy in triple negative breast cancer.

Published in:

NPJ Precision Oncology, 2024, v. 8, n. 1, p. 1, doi. 10.1038/s41698-023-00489-3

By:

Tan, Yan Qin;
Chiou, Yi-Shiou;
Guo, Hui;
Zhang, Shuwei;
Huang, Xiaoming;
Dukanya, Dukanya;
Kumar, Arun M.;
Basappa, Shreeja;
Liu, Suling;
Zhu, Tao;
Basappa, Basappa;
Pandey, Vijay;
Lobie, Peter E.

Publication type:

Article

Transcriptome Analysis of Arabidopsis thaliana Plants Treated with a New Compound Natolen128, Enhancing Salt Stress Tolerance.

Published in:

Plants (2223-7747), 2021, v. 10, n. 5, p. 978, doi. 10.3390/plants10050978

By:

Sako, Kaori;
Van Ha, Chien;
Matsui, Akihiro;
Tanaka, Maho;
Sato, Ayato;
Seki, Motoaki;
Pál, Magda

Publication type:

Article

Mechanochemically‐Assisted Passerini Reactions: A Practical and Convenient Method for the Synthesis of Novel α‐Acyloxycarboxamide Derivatives.

Published in:

ChemistryOpen, 2023, v. 12, n. 5, p. 1, doi. 10.1002/open.202200268

By:

Salami, Sodeeq Aderotimi;
Safari, Justin Bazibuhe;
Smith, Vincent J.;
Krause, Rui W. M.

Publication type:

Article

Advancing ASMS with LC‐MS/MS for the discovery of novel PDCL2 ligands from DNA‐encoded chemical library selections.

Published in:

Andrology, 2023, v. 11, n. 5, p. 808, doi. 10.1111/andr.13309

By:

Ye, Qiuji;
Belabed, Hassane;
Wang, Yong;
Yu, Zhifeng;
Palaniappan, Murugesan;
Li, Jian‐Yuan;
Kalovidouris, Stacey A.;
MacKenzie, Kevin R.;
Teng, Mingxing;
Young, Damian W.;
Fujihara, Yoshitaka;
Matzuk, Martin M.

Publication type:

Article

Non-Nucleoside Lycorine-Based Analogs as Potential DENV/ZIKV NS5 Dual Inhibitors: Structure-Based Virtual Screening and Chemoinformatic Analysis.

Published in:

Metabolites (2218-1989), 2024, v. 14, n. 10, p. 519, doi. 10.3390/metabo14100519

By:

Rodríguez-Ararat, Adrián Camilo;
Hayek-Orduz, Yasser;
Vásquez, Andrés-Felipe;
Sierra-Hurtado, Felipe;
Villegas-Torres, María-Francisca;
Caicedo-Burbano, Paola A.;
Achenie, Luke E. K.;
Barrios, Andrés Fernando González

Publication type:

Article

Deciphering Molecular Aspects of Potential α -Glucosidase Inhibitors within Aspergillus terreus : A Computational Odyssey of Molecular Docking-Coupled Dynamics Simulations and Pharmacokinetic Profiling.

Published in:

Metabolites (2218-1989), 2023, v. 13, n. 8, p. 942, doi. 10.3390/metabo13080942

By:

Elhady, Sameh S.;
Alshobaki, Noha M.;
Elfaky, Mahmoud A.;
Koshak, Abdulrahman E.;
Alharbi, Majed;
Abdelhameed, Reda F. A.;
Darwish, Khaled M.

Publication type:

Article

Memory-Efficient Searching of Gas-Chromatography Mass Spectra Accelerated by Prescreening.

Published in:

Metabolites (2218-1989), 2022, v. 12, n. 6, p. 491, doi. 10.3390/metabo12060491

By:

Smirnov, Aleksandr;
Liao, Yunfei;
Du, Xiuxia

Publication type:

Article

Creating a Reliable Mass Spectral–Retention Time Library for All Ion Fragmentation-Based Metabolomics.

Published in:

Metabolites (2218-1989), 2019, v. 9, n. 11, p. 251, doi. 10.3390/metabo9110251

By:

Tada, Ipputa;
Tsugawa, Hiroshi;
Meister, Isabel;
Zhang, Pei;
Shu, Rie;
Katsumi, Riho;
Wheelock, Craig E.;
Arita, Masanori;
Chaleckis, Romanas

Publication type:

Article

Metabolomics-Based Studies Assessing Exercise-Induced Alterations of the Human Metabolome: A Systematic Review.

Published in:

Metabolites (2218-1989), 2019, v. 9, n. 8, p. 164, doi. 10.3390/metabo9080164

By:

Sakaguchi, Camila A.;
Nieman, David C.;
Signini, Etore F.;
Abreu, Raphael M.;
Catai, Aparecida M.

Publication type:

Article

Synthesis and in Silico Investigation of Organoselenium-Clubbed Schiff Bases as Potential M pro Inhibitors for the SARS-CoV-2 Replication.

Published in:

Life (2075-1729), 2023, v. 13, n. 4, p. 912, doi. 10.3390/life13040912

By:

Shaaban, Saad;
Abdou, Aly;
Alhamzani, Abdulrahman G.;
Abou-Krisha, Mortaga M.;
Al-Qudah, Mahmoud A.;
Alaasar, Mohamed;
Youssef, Ibrahim;
Yousef, Tarek A.

Publication type:

Article

Drug Screening and Drug Repositioning as Promising Therapeutic Approaches for Spinal Muscular Atrophy Treatment.

Published in:

Frontiers in Pharmacology, 2020, v. 11, p. N.PAG, doi. 10.3389/fphar.2020.592234

By:

Menduti, Giovanna;
Rasà, Daniela Maria;
Stanga, Serena;
Boido, Marina

Publication type:

Article

Exploring the Multi–Target Neuroprotective Chemical Space of Benzofuran Scaffolds: A New Strategy in Drug Development for Alzheimer's Disease.

Published in:

Frontiers in Pharmacology, 2020, v. 10, p. 1, doi. 10.3389/fphar.2019.01679

By:

Cabrera-Pardo, Jaime R.;
Fuentealba, Jorge;
Gavilán, Javiera;
Cajas, Daniel;
Becerra, José;
Napiórkowska, Mariola

Publication type:

Article

Breaking down the cell wall: Still an attractive antibacterial strategy.

Published in:

Frontiers in Microbiology, 2022, v. 13, p. 1, doi. 10.3389/fmicb.2022.952633

By:

Jingxuan Zhou;
Yi Cai;
Ying Liu;
Haoyue An;
Kaihong Deng;
Awais Ashraf, Muhammad;
Lili Zou;
Jun Wang

Publication type:

Article

Small molecule inhibitors of fungal Δ(9) fatty acid desaturase as antifungal agents against Candida auris.

Published in:

Frontiers in Cellular & Infection Microbiology, 2024, p. 1, doi. 10.3389/fcimb.2024.1434939

By:

Tebbji, Faiza;
Menon, Anagha C. T.;
Khemiri, Inès;
St-Cyr, Daniel J.;
Villeneuve, Louis;
Vincent, Antony T.;
Sellam, Adnane

Publication type:

Article

Virtual screening and molecular dynamics simulation studies to predict the binding of Sisymbrium irio L. derived phytochemicals against Staphylococcus aureus dihydrofolate reductase (DHFR).

Published in:

Journal of Applied & Natural Science, 2022, v. 14, n. 4, p. 1297, doi. 10.31018/jans.v14i4.3641

By:

Tiwari, Madhurima;
Gupta, Sunita;
Bhargava, Prachi

Publication type:

Article

CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without Enumeration.

Published in:

Molecular Informatics, 2025, v. 44, n. 3, p. 1, doi. 10.1002/minf.202400263

By:

Pikalyova, Regina;
Akhmetshin, Tagir;
Horvath, Dragos;
Varnek, Alexandre

Publication type:

Article

Ultra‐Large Virtual Screening: Definition, Recent Advances, and Challenges in Drug Design.

Published in:

Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400305

By:

Corrêa Veríssimo, Gabriel;
Salgado Ferreira, Rafaela;
Gonçalves Maltarollo, Vinícius

Publication type:

Article

The Chemical Space Spanned by Manually Curated Datasets of Natural and Synthetic Compounds with Activities against SARS‐CoV‐2.

Published in:

Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400293

By:

Betow, Jude Y.;
Turon, Gemma;
Metuge, Clovis S.;
Akame, Simeon;
Shu, Vanessa A.;
Ebob, Oyere T.;
Duran‐Frigola, Miquel;
Ntie‐Kang, Fidele

Publication type:

Article

From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization.

Published in:

Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400265

By:

Orlov, Alexey A.;
Akhmetshin, Tagir N.;
Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library.

Published in:

Molecular Informatics, 2024, v. 43, n. 8, p. 1, doi. 10.1002/minf.202300316

By:

Agea, M. Isabel;
Čmelo, Ivan;
Dehaen, Wim;
Chen, Ya;
Kirchmair, Johannes;
Sedlák, David;
Bartůněk, Petr;
Šícho, Martin;
Svozil, Daniel

Publication type:

Article

Updating and profiling the natural product‐likeness of Latin American compound libraries.

Published in:

Molecular Informatics, 2024, v. 43, n. 7, p. 1, doi. 10.1002/minf.202400052

By:

Gómez‐García, Alejandro;
Prinz, Ann‐Kathrin;
Jiménez, Daniel A. Acuña;
Zamora, William J.;
Barazorda‐Ccahuana, Haruna L.;
Chávez‐Fumagalli, Miguel Á.;
Valli, Marilia;
Andricopulo, Adriano D.;
da S. Bolzani, Vanderlan;
Olmedo, Dionisio A.;
Solís, Pablo N.;
Núñez, Marvin J.;
Rodríguez Pérez, Johny R.;
Sánchez, Hoover A. Valencia;
Cortés Hernández, Héctor F.;
Mosquera Martinez, Oscar M.;
Koch, Oliver;
Medina‐Franco, José L.

Publication type:

Article

In silico construction of a focused fragment library facilitating exploration of chemical space**.

Published in:

Molecular Informatics, 2024, v. 43, n. 3, p. 1, doi. 10.1002/minf.202300256

By:

Han, Weijie;
Xu, Xiaohe;
Fan, Qing;
Yan, Yingchao;
Zhang, YanMin;
Chen, Yadong;
Liu, Haichun

Publication type:

Article

HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra‐large chemical libraries.

Published in:

Molecular Informatics, 2024, v. 43, n. 1, p. 1, doi. 10.1002/minf.202300207

By:

Popov, Konstantin I.;
Wellnitz, James;
Maxfield, Travis;
Tropsha, Alexander

Publication type:

Article

Novel Inhibitors of androgen receptor's DNA binding domain identified using an ultra‐large virtual screening.

Published in:

Molecular Informatics, 2023, v. 42, n. 8, p. 1, doi. 10.1002/minf.202300026

By:

Radaeva, Mariia;
Morin, Helene;
Pandey, Mohit;
Ban, Fuqiang;
Guo, Maria;
LeBlanc, Eric;
Lallous, Nada;
Cherkasov, Artem

Publication type:

Article

French dispatch: GTM‐based analysis of the Chimiothèque Nationale Chemical Space.

Published in:

Molecular Informatics, 2023, v. 42, n. 4, p. 1, doi. 10.1002/minf.202200208

By:

Oleneva, Polina;
Zabolotna, Yuliana;
Horvath, Dragos;
Marcou, Gilles;
Bonachera, Fanny;
Varnek, Alexandre

Publication type:

Article

Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock Vina.

Published in:

Molecular Informatics, 2023, v. 42, n. 2, p. 1, doi. 10.1002/minf.202200188

By:

Agarwal, Rupesh;
Smith, Jeremy C.

Publication type:

Article

Experimentally Validated Novel Factor XIIa Inhibitors Identified by Docking and Quantum Chemical Post‐processing.

Published in:

Molecular Informatics, 2023, v. 42, n. 2, p. 1, doi. 10.1002/minf.202200205

By:

Ilin, Ivan;
Podoplelova, Nadezhda;
Sulimov, Alexey;
Kutov, Danil;
Tashchilova, Anna;
Panteleev, Mikhail;
Shikhaliev, Khidmet;
Krysin, Mikhail;
Stolpovskaya, Nadezhda;
Potapov, Andrey;
Sulimov, Vladimir

Publication type:

Article