Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp^3-Enriched Fragment Library

Authors: Bührmann, Mike, Kallepu, Shivakrishna, Warmuth, Jonas D., Wiese, Jan N., Ehrt, Christiane, Vatheuer, Helge, Hiller, Wolf, Seitz, Carina, Levy, Laura, Czodrowski, Paul

Source: Journal of medicinal chemistry. 66(9):6297-6314

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632434052&indx=1&recIds=ETOCRN632434052

Pseudonatural Products Occur Frequently in Biologically Relevant Compounds

Authors: Gally, José-Manuel, Pahl, Axel, Czodrowski, Paul, Waldmann, Herbert

Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 61(11):5458-5468

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632692114&indx=1&recIds=ETOCRN632692114

Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amidesElectronic supplementary information (ESI) available. See DOI: 10.1039/d1sc04638a

Authors: Kolos, Jürgen M., Pomplun, Sebastian, Jung, Sascha, Rieß, Benedikt, Purder, Patrick L., Voll, Andreas M., Merz, Stephanie, Gnatzy, Monika, Geiger, Thomas M., Quist-Løkken, Ingrid, Jatzlau, Jerome, Knaus, Petra, Holien, Toril, Bracher, Andreas, Meyners, Christian, Czodrowski, Paul, Krewald, Vera, Hausch, Felix

Source: Chemical science. 12(44):14758-14765

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100134251829.0x000001&indx=1&recIds=ETOCvdc_100134251829.0x000001

Low concentration cell painting images enable the identification of highly potent compounds.

Authors: Ha, Son V., Jaensch, Steffen, Freitas, Lorena G. A., Herman, Dorota, Czodrowski, Paul, Ceulemans, Hugo

Source: Scientific Reports; 10/17/2024, Vol. 14 Issue 1, p1-12, 12p

Subject Terms: BIOLOGICAL assay, CELL imaging, SMALL molecules, BIOMOLECULES

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

Authors: Schindler, Christina E. M., Baumann, Hannah, Blum, Andreas, Böse, Dietrich, Buchstaller, Hans-Peter, Burgdorf, Lars, Cappel, Daniel, Chekler, Eugene, Czodrowski, Paul, Dorsch, Dieter

Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 60(11):5457-5474

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632685053&indx=1&recIds=ETOCRN632685053

Light-Activatable TET-Dioxygenases Reveal Dynamics of 5-Methylcytosine Oxidation and Transcriptome Reorganization

Authors: Palei, Shubhendu, Buchmuller, Benjamin, Wolffgramm, Jan, Muñoz-Lopez, Álvaro, Jung, Sascha, Czodrowski, Paul, Summerer, Daniel

Source: Journal of the American Chemical Society. 142(16):7289-7294

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN623786674&indx=1&recIds=ETOCRN623786674

Identification of lysosomotropism using explainable machine learning and morphological profiling cell painting data.

Authors: Tandon, Aishvarya, Santura, Anna, Waldmann, Herbert, Pahl, Axel, Czodrowski, Paul

Source: RSC Medicinal Chemistry; Aug2024, Vol. 15 Issue 8, p2677-2691, 15p

Applications of machine learning in drug discovery and development

Authors: Vamathevan, Jessica, Clark, Dominic, Czodrowski, Paul, Dunham, Ian, Ferran, Edgardo, Lee, George, Li, Bin, Madabhushi, Anant, Shah, Parantu, Spitzer, Michaela, Zhao, Shanrong

Source: Nature reviews.Drug discovery. 18(6):463-477

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100153477552.0x000001&indx=1&recIds=ETOCvdc_100153477552.0x000001

Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.

Authors: Hazemann, Julien, Kimmerlin, Thierry, Lange, Roland, Sweeney, Aengus Mac, Bourquin, Geoffroy, Ritz, Daniel, Czodrowski, Paul

Source: RSC Medicinal Chemistry; Jun2024, Vol. 15 Issue 6, p2146-2159, 14p

Binding Pose Flip Explained via Enthalpic and Entropic Contributions

Authors: Schauperl, Michael, Czodrowski, Paul, Fuchs, Julian E., Huber, Roland G., Waldner, Birgit J., Podewitz, Maren, Kramer, Christian, Liedl, Klaus R.

Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 57(2):345-354

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632675041&indx=1&recIds=ETOCRN632675041

Identification of lysosomotropism using explainable machine learning and morphological profiling cell painting dataElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d4md00107a

Authors: Tandon, Aishvarya, Santura, Anna, Waldmann, Herbert, Pahl, Axel, Czodrowski, Paul

Source: MedChemComm; 2024, Vol. 15 Issue: 8 p2677-2691, 15p

Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novodrug design and computational chemistry approachesElectronic supplementary information (ESI) available: The authors have cited additional references within the ESI.40–46See DOI: https://doi.org/10.1039/d4md00106k

Authors: Hazemann, Julien, Kimmerlin, Thierry, Lange, Roland, Sweeney, Aengus Mac, Bourquin, Geoffroy, Ritz, Daniel, Czodrowski, Paul

Source: MedChemComm; 2024, Vol. 15 Issue: 6 p2146-2159, 14p

Who cares for the protons?

Authors: Czodrowski, Paul

Source: In Bioorganic & Medicinal Chemistry 15 September 2012 20(18):5453-5460

Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp³‑Enriched Fragment Library.

Authors: Bührmann, Mike, Kallepu, Shivakrishna, Warmuth, Jonas D., Wiese, Jan N., Ehrt, Christiane, Vatheuer, Helge, Hiller, Wolf, Seitz, Carina, Levy, Laura, Czodrowski, Paul, Sievers, Sonja, Müller, Matthias P., Rauh, Daniel

Source: Journal of Medicinal Chemistry; 5/11/2023, Vol. 66 Issue 9, p6297-6314, 18p

VSFlow: an open-source ligand-based virtual screening tool.

Authors: Jung, Sascha, Vatheuer, Helge, Czodrowski, Paul

Source: Journal of Cheminformatics; 3/31/2023, Vol. 15 Issue 1, p1-10, 10p

Subject Terms: DRUG design, CHEMINFORMATICS

Targeting oncogenic KRasG13C with nucleotide-based covalent inhibitors.

Authors: Goebel, Lisa, Kirschner, Tonia, Koska, Sandra, Rai, Amrita, Janning, Petra, Maffini, Stefano, Vatheuer, Helge, Czodrowski, Paul, Goody, Roger S., Müller, Matthias P., Rauh, Daniel

Source: eLife; 3/27/2023, p1-22, 22p

Tracing Changes in Protonation: A Prerequisite to Factorize Thermodynamic Data of Inhibitor Binding to Aldose Reductase

Authors: Steuber, Holger, Czodrowski, Paul, Sotriffer, Christoph A., Klebe, Gerhard

Source: In Journal of Molecular Biology 9 November 2007 373(5):1305-1320

Protonation Changes upon Ligand Binding to Trypsin and Thrombin: Structural Interpretation Based on p Ka Calculations and ITC Experiments

Authors: Czodrowski, Paul, Sotriffer, Christoph A., Klebe, Gerhard

Source: In Journal of Molecular Biology 2007 367(5):1347-1356

Count on kappa.

Authors: Czodrowski, Paul¹ paul.czodrowski@merckgroup.com

Source: Journal of Computer-Aided Molecular Design. Nov2014, Vol. 28 Issue 11, p1049-1055. 7p.

Subject Terms: *COHEN'S kappa coefficient (Statistics), *CHEMINFORMATICS, *MACHINE learning, *CLASSIFICATION, *ESTIMATION theory, *EVALUATION of medical care

Discovery of potent and selective CDK8 inhibitors from an HSP90 pharmacophore

Authors: Schiemann, Kai, Mallinger, Aurélie, Wienke, Dirk, Esdar, Christina, Poeschke, Oliver, Busch, Michael, Rohdich, Felix, Eccles, Suzanne A., Schneider, Richard, Raynaud, Florence I., Czodrowski, Paul, Musil, Djordje, Schwarz, Daniel, Urbahns, Klaus, Blagg, Julian

Source: In Bioorganic & Medicinal Chemistry Letters 1 March 2016 26(5):1443-1451