Insights into the Identification of iPSC- and Monocyte-Derived Macrophage-Polarizing Compounds by AI-Fueled Cell Painting Analysis Tools.

Autor: Brüggenthies JB; Department Cancer Immunology and Immune Modulation, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Dittmer J; Department Cancer Immunology and Immune Modulation, Boehringer Ingelheim RCV GmbH & Co. KG, 1121 Vienna, Austria., Martin E; Global Drug Discovery Sciences, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Zingman I; Global Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Tabet I; ScreeningHub und ValueData GmbH, 70563 Stuttgart, Germany., Bronner H; Global Drug Discovery Sciences, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Groetzner S; Department Immunology and Respiratory, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Sauer J; Department Immunology and Respiratory, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Dehghan Harati M; Global Drug Discovery Sciences, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Scharnowski R; Department Cancer Immunology and Immune Modulation, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Bakker J; Department Cancer Immunology and Immune Modulation, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Riegger K; Department Cancer Immunology and Immune Modulation, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Heinzelmann C; ScreeningHub und ValueData GmbH, 70563 Stuttgart, Germany., Ast B; ScreeningHub und ValueData GmbH, 70563 Stuttgart, Germany., Ries R; Global Drug Discovery Sciences, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Fillon SA; Department Cancer Immunology and Immune Modulation, Boehringer Ingelheim Pharmaceuticals, Inc., Ridgefield, CT 06877, USA., Bachmayr-Heyda A; Department Cancer Immunology and Immune Modulation, Boehringer Ingelheim RCV GmbH & Co. KG, 1121 Vienna, Austria., Kitt K; Department Cancer Immunology and Immune Modulation, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Grundl MA; Global Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Heilker R; Global Drug Discovery Sciences, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Humbeck L; Global Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Schuler M; Global Drug Discovery Sciences, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany., Weigle B; Department Cancer Immunology and Immune Modulation, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach a.d. Riss, Germany.

Publikováno v: International journal of molecular sciences [Int J Mol Sci] 2024 Nov 17; Vol. 25 (22). Date of Electronic Publication: 2024 Nov 17.

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

Autor: Heyndrickx W; Janssen Pharmaceutica NV, Turnhoutseweg 30, Beerse 2340, Belgium., Mervin L; AstraZeneca R&D, Biomedical Campus, 1 Francis Crick Ave, Cambridge CB2 0SL, U.K., Morawietz T; Bayer Pharma AG, Global Drug Discovery, Chemical Research, Computational Chemistry, Aprather Weg 18 a, Wuppertal 42096, Germany., Sturm N; Novartis Institutes for BioMedical Research, Novartis Campus, Basel 4002, Switzerland., Friedrich L; Merck KGaA, Global Research & Development, Frankfurter Strasse 250, Darmstadt 64293, Germany., Zalewski A; Amgen Research (Munich) GmbH, Staffelseestraße 2, Munich 81477, Germany., Pentina A; Bayer AG, Machine Learning Research, Research & Development, Pharmaceuticals, Berlin 10117, Germany., Humbeck L; BI Medicinal Chemistry Department, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Str. 65, Biberach an der Riss 88397, Germany., Oldenhof M; KU Leuven, ESAT-STADIUS, Kasteelpark Arenberg 10, Heverlee 3001, Belgium., Niwayama R; Institut de recherches Servier, 125 chemin de ronde Croissy-sur-Seine, Île-de-France 78290, France., Schmidtke P; Discngine, Avenue Ledru Rollin 79, Paris 75012, France., Fechner N; Novartis Institutes for BioMedical Research, Novartis Campus, Basel 4002, Switzerland., Simm J; KU Leuven, ESAT-STADIUS, Kasteelpark Arenberg 10, Heverlee 3001, Belgium., Arany A; KU Leuven, ESAT-STADIUS, Kasteelpark Arenberg 10, Heverlee 3001, Belgium., Drizard N; Iktos, 65 rue de Prony, Paris 75017, France., Jabal R; Iktos, 65 rue de Prony, Paris 75017, France., Afanasyeva A; Modality Informatics Group, Digital Research Solutions, Advanced Informatics & Analytics, Astellas Pharma Inc., 21 Miyukigaoka, Tsukuba-shi, Ibaraki 305-8585, Japan., Loeb R; KU Leuven, ESAT-STADIUS, Kasteelpark Arenberg 10, Heverlee 3001, Belgium., Verma S; GlaxoSmithKline, Computational Sciences, Gunnels Wood Road Stevenage, Herts SG1 2NY, U.K., Harnqvist S; GlaxoSmithKline, Computational Sciences, Gunnels Wood Road Stevenage, Herts SG1 2NY, U.K., Holmes M; GlaxoSmithKline, Computational Sciences, Gunnels Wood Road Stevenage, Herts SG1 2NY, U.K., Pejo B; Budapest University of Technology and Economics, Department of Networked Systems and Services, Műegyetem rkp. 3, Budapest 1111, Hungary., Telenczuk M; Owkin, 12 Rue Martel, Paris 75010, France., Holway N; Novartis Institutes for BioMedical Research, Novartis Campus, Basel 4002, Switzerland., Dieckmann A; Bayer AG, API Production, Product Supply, Pharmaceuticals, Ernst-Schering-Straße 14, Bergkamen 59192, Germany., Rieke N; NVIDIA GmbH, Floessergasse 2, Munich 81369, Germany., Zumsande F; Amgen Research (Munich) GmbH, Staffelseestraße 2, Munich 81477, Germany., Clevert DA; Bayer AG, Machine Learning Research, Research & Development, Pharmaceuticals, Berlin 10117, Germany., Krug M; Merck KGaA, Global Research & Development, Frankfurter Strasse 250, Darmstadt 64293, Germany., Luscombe C; GlaxoSmithKline, Computational Sciences, Gunnels Wood Road Stevenage, Herts SG1 2NY, U.K., Green D; GlaxoSmithKline, Computational Sciences, Gunnels Wood Road Stevenage, Herts SG1 2NY, U.K., Ertl P; Novartis Institutes for BioMedical Research, Novartis Campus, Basel 4002, Switzerland., Antal P; Budapest University of Technology and Economics, Department of Measurement and Information Systems, Műegyetem rkp. 3, Budapest 1111, Hungary., Marcus D; GlaxoSmithKline, Computational Sciences, Gunnels Wood Road Stevenage, Herts SG1 2NY, U.K., Do Huu N; Iktos, 65 rue de Prony, Paris 75017, France., Fuji H; Modality Informatics Group, Digital Research Solutions, Advanced Informatics & Analytics, Astellas Pharma Inc., 21 Miyukigaoka, Tsukuba-shi, Ibaraki 305-8585, Japan., Pickett S; GlaxoSmithKline, Computational Sciences, Gunnels Wood Road Stevenage, Herts SG1 2NY, U.K., Acs G; Budapest University of Technology and Economics, Department of Networked Systems and Services, Műegyetem rkp. 3, Budapest 1111, Hungary., Boniface E; Substra Foundation - Labelia Labs, 4 rue Voltaire, Nantes 44000, France., Beck B; BI Medicinal Chemistry Department, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Str. 65, Biberach an der Riss 88397, Germany., Sun Y; Amgen Research, 1 Amgen Center Drive, Thousand Oaks, California 92130, United States., Gohier A; Institut de recherches Servier, 125 chemin de ronde Croissy-sur-Seine, Île-de-France 78290, France., Rippmann F; Merck KGaA, Global Research & Development, Frankfurter Strasse 250, Darmstadt 64293, Germany., Engkvist O; AstraZeneca, Molecular AI, Discovery Sciences, R&D, Pepparedsleden 1, Mölndal 431 50, Sweden., Göller AH; Bayer Pharma AG, Global Drug Discovery, Chemical Research, Computational Chemistry, Aprather Weg 18 a, Wuppertal 42096, Germany., Moreau Y; KU Leuven, ESAT-STADIUS, Kasteelpark Arenberg 10, Heverlee 3001, Belgium., Galtier MN; Owkin, 4 Rue Voltaire, Nantes 44000, France., Schuffenhauer A; Novartis Institutes for BioMedical Research, Novartis Campus, Basel 4002, Switzerland., Ceulemans H; Janssen Pharmaceutica NV, Turnhoutseweg 30, Beerse 2340, Belgium.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2024 Apr 08; Vol. 64 (7), pp. 2331-2344. Date of Electronic Publication: 2023 Aug 29.

Splitting chemical structure data sets for federated privacy-preserving machine learning.

Autor: Simm J; KU Leuven, ESAT-STADIUS, Kasteelpark Arenberg 10, 3001, Heverlee, Belgium., Humbeck L; Medicinal Chemistry Department, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Str. 65, 88397, Biberach an der Riss, Germany., Zalewski A; Amgen Research (Munich) GmbH, Staffelseestraße 2, 81477, Munich, Germany., Sturm N; Novartis Institutes for BioMedical Research, Novartis Campus, CH-4002, Basel, Switzerland., Heyndrickx W; Janssen Pharmaceutica N.V., Janssen Pharmaceutica, Turnhoutseweg 30, 2340, Beerse, Belgium., Moreau Y; KU Leuven, ESAT-STADIUS, Kasteelpark Arenberg 10, 3001, Heverlee, Belgium., Beck B; Medicinal Chemistry Department, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Str. 65, 88397, Biberach an der Riss, Germany., Schuffenhauer A; Novartis Institutes for BioMedical Research, Novartis Campus, CH-4002, Basel, Switzerland. ansgar.schuffenhauer@novartis.com.

Publikováno v: Journal of cheminformatics [J Cheminform] 2021 Dec 07; Vol. 13 (1), pp. 96. Date of Electronic Publication: 2021 Dec 07.

Discovery of an Unexpected Similarity in Ligand Binding between BRD4 and PPARγ.

Autor: Humbeck L; Faculty of Chemistry and Chemical Biology, TU Dortmund University, Otto-Hahn-Straße 6, 44227 Dortmund, Germany., Pretzel J; Faculty of Chemistry and Chemical Biology, TU Dortmund University, Otto-Hahn-Straße 6, 44227 Dortmund, Germany., Spitzer S; Faculty of Chemistry and Chemical Biology, TU Dortmund University, Otto-Hahn-Straße 6, 44227 Dortmund, Germany., Koch O; Faculty of Chemistry and Chemical Biology, TU Dortmund University, Otto-Hahn-Straße 6, 44227 Dortmund, Germany.

Publikováno v: ACS chemical biology [ACS Chem Biol] 2021 Jul 16; Vol. 16 (7), pp. 1255-1265. Date of Electronic Publication: 2021 Jun 28.

MolCompass: multi-tool for the navigation in chemical space and visual validation of QSAR/QSPR models.

Autor: Sosnin, Sergey¹ (AUTHOR) sergey.sosnin@univie.ac.at

Publikováno v: Journal of Cheminformatics. 8/12/2024, Vol. 16 Issue 1, p1-13. 13p.