Pesquisa | BVS Violência e Saúde

1.

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information.

Heyndrickx, Wouter; Mervin, Lewis; Morawietz, Tobias; Sturm, Noé; Friedrich, Lukas; Zalewski, Adam; Pentina, Anastasia; Humbeck, Lina; Oldenhof, Martijn; Niwayama, Ritsuya; Schmidtke, Peter; Fechner, Nikolas; Simm, Jaak; Arany, Adam; Drizard, Nicolas; Jabal, Rama; Afanasyeva, Arina; Loeb, Regis; Verma, Shlok; Harnqvist, Simon; Holmes, Matthew; Pejo, Balazs; Telenczuk, Maria; Holway, Nicholas; Dieckmann, Arne; Rieke, Nicola; Zumsande, Friederike; Clevert, Djork-Arné; Krug, Michael; Luscombe, Christopher; Green, Darren; Ertl, Peter; Antal, Peter; Marcus, David; Do Huu, Nicolas; Fuji, Hideyoshi; Pickett, Stephen; Acs, Gergely; Boniface, Eric; Beck, Bernd; Sun, Yax; Gohier, Arnaud; Rippmann, Friedrich; Engkvist, Ola; Göller, Andreas H; Moreau, Yves; Galtier, Mathieu N; Schuffenhauer, Ansgar; Ceulemans, Hugo.

J Chem Inf Model ; 64(7): 2331-2344, 2024 Apr 08.

Artigo em Inglês | MEDLINE | ID: mdl-37642660

2.

Chemistry-Based Modeling on Phenotype-Based Drug-Induced Liver Injury Annotation: From Public to Proprietary Data.

Moein, Mohammad; Heinonen, Markus; Mesens, Natalie; Chamanza, Ronnie; Amuzie, Chidozie; Will, Yvonne; Ceulemans, Hugo; Kaski, Samuel; Herman, Dorota.

Chem Res Toxicol ; 36(8): 1238-1247, 2023 08 21.

Artigo em Inglês | MEDLINE | ID: mdl-37556769

3.

Leveraging Cell Painting Images to Expand the Applicability Domain and Actively Improve Deep Learning Quantitative Structure-Activity Relationship Models.

Herman, Dorota; Kandula, Maciej M; Freitas, Lorena G A; van Dongen, Caressa; Le Van, Thanh; Mesens, Natalie; Jaensch, Steffen; Gustin, Emmanuel; Micholt, Liesbeth; Lardeau, Charles-Hugues; Varsakelis, Christos; Reumers, Joke; Zoffmann, Sannah; Will, Yvonne; Peeters, Pieter J; Ceulemans, Hugo.

Chem Res Toxicol ; 36(7): 1028-1036, 2023 07 17.

Artigo em Inglês | MEDLINE | ID: mdl-37327474

4.

High-Parameter Mass Cytometry Evaluation of Relapsed/Refractory Multiple Myeloma Patients Treated with Daratumumab Demonstrates Immune Modulation as a Novel Mechanism of Action.

Adams, Homer C; Stevenaert, Frederik; Krejcik, Jakub; Van der Borght, Koen; Smets, Tina; Bald, Jaime; Abraham, Yann; Ceulemans, Hugo; Chiu, Christopher; Vanhoof, Greet; Usmani, Saad Z; Plesner, Torben; Lonial, Sagar; Nijhof, Inger; Lokhorst, Henk M; Mutis, Tuna; van de Donk, Niels W C J; Sasser, Amy Kate; Casneuf, Tineke.

Cytometry A ; 95(3): 279-289, 2019 03.

Artigo em Inglês | MEDLINE | ID: mdl-30536810

5.

Virology analyses of HCV isolates from genotype 1-infected patients treated with simeprevir plus peginterferon/ribavirin in Phase IIb/III studies.

Lenz, Oliver; Verbinnen, Thierry; Fevery, Bart; Tambuyzer, Lotke; Vijgen, Leen; Peeters, Monika; Buelens, Annemie; Ceulemans, Hugo; Beumont, Maria; Picchio, Gaston; De Meyer, Sandra.

J Hepatol ; 62(5): 1008-14, 2015 May.

Artigo em Inglês | MEDLINE | ID: mdl-25445400

6.

The guanine-nucleotide-exchange factor P-Rex1 is activated by protein phosphatase 1α.

Barber, Mark A; Hendrickx, Annick; Beullens, Monique; Ceulemans, Hugo; Oxley, David; Thelen, Sylvia; Thelen, Marcus; Bollen, Mathieu; Welch, Heidi C E.

Biochem J ; 443(1): 173-83, 2012 Apr 01.

Artigo em Inglês | MEDLINE | ID: mdl-22242915

7.

Replication capacity of minority variants in viral populations can affect the assessment of resistance in HCV chimeric replicon phenotyping assays.

Verbinnen, Thierry; Jacobs, Tom; Vijgen, Leen; Ceulemans, Hugo; Neyts, Johan; Fanning, Gregory; Lenz, Oliver.

J Antimicrob Chemother ; 67(10): 2327-37, 2012 Oct.

Artigo em Inglês | MEDLINE | ID: mdl-22723600

8.

High-resolution profiling of the LEDGF/p75 chromatin interaction in the ENCODE region.

De Rijck, Jan; Bartholomeeusen, Koen; Ceulemans, Hugo; Debyser, Zeger; Gijsbers, Rik.

Nucleic Acids Res ; 38(18): 6135-47, 2010 Oct.

Artigo em Inglês | MEDLINE | ID: mdl-20484370

9.

Structural basis for the high Ca2+ affinity of the ubiquitous SERCA2b Ca2+ pump.

Vandecaetsbeek, Ilse; Trekels, Mieke; De Maeyer, Marc; Ceulemans, Hugo; Lescrinier, Eveline; Raeymaekers, Luc; Wuytack, Frank; Vangheluwe, Peter.

Proc Natl Acad Sci U S A ; 106(44): 18533-8, 2009 Nov 03.

Artigo em Inglês | MEDLINE | ID: mdl-19846779

10.

Atom-to-atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies.

Lin, Arkadii; Dyubankova, Natalia; Madzhidov, Timur I; Nugmanov, Ramil I; Verhoeven, Jonas; Gimadiev, Timur R; Afonina, Valentina A; Ibragimova, Zarina; Rakhimbekova, Assima; Sidorov, Pavel; Gedich, Andrei; Suleymanov, Rail; Mukhametgaleev, Ravil; Wegner, Joerg; Ceulemans, Hugo; Varnek, Alexandre.

Mol Inform ; 41(4): e2100138, 2022 04.

Artigo em Inglês | MEDLINE | ID: mdl-34726834

11.

Image-based profiling for drug discovery: due for a machine-learning upgrade?

Chandrasekaran, Srinivas Niranj; Ceulemans, Hugo; Boyd, Justin D; Carpenter, Anne E.

Nat Rev Drug Discov ; 20(2): 145-159, 2021 02.

Artigo em Inglês | MEDLINE | ID: mdl-33353986

12.

Development and implementation of an enterprise-wide predictive model for early absorption, distribution, metabolism and excretion properties.

Kumar, Kiran; Chupakhin, Vladimir; Vos, Ann; Morrison, Denise; Rassokhin, Dmitrii; Dellwo, Martin J; McCormick, Keith; Paternoster, Eric; Ceulemans, Hugo; DesJarlais, Renee L.

Future Med Chem ; 13(19): 1639-1654, 2021 10.

Artigo em Inglês | MEDLINE | ID: mdl-34528444

13.

Reaction Data Curation I: Chemical Structures and Transformations Standardization.

Gimadiev, Timur R; Lin, Arkadii; Afonina, Valentina A; Batyrshin, Dinar; Nugmanov, Ramil I; Akhmetshin, Tagir; Sidorov, Pavel; Duybankova, Natalia; Verhoeven, Jonas; Wegner, Joerg; Ceulemans, Hugo; Gedich, Andrey; Madzhidov, Timur I; Varnek, Alexandre.

Mol Inform ; 40(12): e2100119, 2021 12.

Artigo em Inglês | MEDLINE | ID: mdl-34427989

14.

Deep immune profiling of patients treated with lenalidomide and dexamethasone with or without daratumumab.

Casneuf, Tineke; Adams, Homer C; van de Donk, Niels W C J; Abraham, Yann; Bald, Jaime; Vanhoof, Greet; Van der Borght, Koen; Smets, Tina; Foulk, Brad; Nielsen, Karl C; Rusbuldt, Joshua; Axel, Amy; Lysaght, Andrew; Ceulemans, Hugo; Stevenaert, Frederik; Usmani, Saad Z; Plesner, Torben; Avet-Loiseau, Herve; Nijhof, Inger; Mutis, Tuna; Schecter, Jordan M; Chiu, Christopher; Bahlis, Nizar J.

Leukemia ; 35(2): 573-584, 2021 02.

Artigo em Inglês | MEDLINE | ID: mdl-32457357

15.

Industry-scale application and evaluation of deep learning for drug target prediction.

Sturm, Noé; Mayr, Andreas; Le Van, Thanh; Chupakhin, Vladimir; Ceulemans, Hugo; Wegner, Joerg; Golib-Dzib, Jose-Felipe; Jeliazkova, Nina; Vandriessche, Yves; Böhm, Stanislav; Cima, Vojtech; Martinovic, Jan; Greene, Nigel; Vander Aa, Tom; Ashby, Thomas J; Hochreiter, Sepp; Engkvist, Ola; Klambauer, Günter; Chen, Hongming.

J Cheminform ; 12(1): 26, 2020 Apr 19.

Artigo em Inglês | MEDLINE | ID: mdl-33430964

16.

Tales of 1,008 small molecules: phenomic profiling through live-cell imaging in a panel of reporter cell lines.

Cox, Michael J; Jaensch, Steffen; Van de Waeter, Jelle; Cougnaud, Laure; Seynaeve, Daan; Benalla, Soulaiman; Koo, Seong Joo; Van Den Wyngaert, Ilse; Neefs, Jean-Marc; Malkov, Dmitry; Bittremieux, Mart; Steemans, Margino; Peeters, Pieter J; Wegner, Jörg Kurt; Ceulemans, Hugo; Gustin, Emmanuel; Chong, Yolanda T; Göhlmann, Hinrich W H.

Sci Rep ; 10(1): 13262, 2020 08 06.

Artigo em Inglês | MEDLINE | ID: mdl-32764586

17.

Large-scale comparison of machine learning methods for drug target prediction on ChEMBL.

Mayr, Andreas; Klambauer, Günter; Unterthiner, Thomas; Steijaert, Marvin; Wegner, Jörg K; Ceulemans, Hugo; Clevert, Djork-Arné; Hochreiter, Sepp.

Chem Sci ; 9(24): 5441-5451, 2018 Jun 28.

Artigo em Inglês | MEDLINE | ID: mdl-30155234

18.

High-Throughput Gene Expression Profiles to Define Drug Similarity and Predict Compound Activity.

De Wolf, Hans; Cougnaud, Laure; Van Hoorde, Kirsten; De Bondt, An; Wegner, Joerg K; Ceulemans, Hugo; Göhlmann, Hinrich.

Assay Drug Dev Technol ; 16(3): 162-176, 2018 04.

Artigo em Inglês | MEDLINE | ID: mdl-29658791

19.

Repurposing High-Throughput Image Assays Enables Biological Activity Prediction for Drug Discovery.

Simm, Jaak; Klambauer, Günter; Arany, Adam; Steijaert, Marvin; Wegner, Jörg Kurt; Gustin, Emmanuel; Chupakhin, Vladimir; Chong, Yolanda T; Vialard, Jorge; Buijnsters, Peter; Velter, Ingrid; Vapirev, Alexander; Singh, Shantanu; Carpenter, Anne E; Wuyts, Roel; Hochreiter, Sepp; Moreau, Yves; Ceulemans, Hugo.

Cell Chem Biol ; 25(5): 611-618.e3, 2018 05 17.

Artigo em Inglês | MEDLINE | ID: mdl-29503208

20.

A tighter RVxF motif makes a finer Sift.

Ceulemans, Hugo; Bollen, Mathieu.

Chem Biol ; 13(1): 6-8, 2006 Jan.

Artigo em Inglês | MEDLINE | ID: mdl-16426965

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