Context-enriched molecule representations improve few-shot drug discovery

Authors: Schimunek, Johannes, Seidl, Philipp, Friedrich, Lukas, Kuhn, Daniel, Rippmann, Friedrich, Hochreiter, Sepp, Klambauer, Günter

Subject Terms: Quantitative Biology - Biomolecules, Computer Science - Machine Learning

Access URL: http://arxiv.org/abs/2305.09481

Industry-Scale Orchestrated Federated Learning for Drug Discovery

Authors: Oldenhof, Martijn, Ács, Gergely, Pejó, Balázs, Schuffenhauer, Ansgar, Holway, Nicholas, Sturm, Noé, Dieckmann, Arne, Fortmeier, Oliver, Boniface, Eric, Mayer, Clément, Gohier, Arnaud, Schmidtke, Peter, Niwayama, Ritsuya, Kopecky, Dieter, Mervin, Lewis, Rathi, Prakash Chandra, Friedrich, Lukas, Formanek, András, Antal, Peter, Rahaman, Jordon, Zalewski, Adam, Heyndrickx, Wouter, Oluoch, Ezron, Stößel, Manuel, Vančo, Michal, Endico, David, Gelus, Fabien, de Boisfossé, Thaïs, Darbier, Adrien, Nicollet, Ashley, Blottière, Matthieu, Telenczuk, Maria, Nguyen, Van Tien, Martinez, Thibaud, Boillet, Camille, Moutet, Kelvin, Picosson, Alexandre, Gasser, Aurélien, Djafar, Inal, Simon, Antoine, Arany, Ádám, Simm, Jaak, Moreau, Yves, Engkvist, Ola, Ceulemans, Hugo, Marini, Camille, Galtier, Mathieu

Subject Terms: Computer Science - Machine Learning, Statistics - Machine Learning

Access URL: http://arxiv.org/abs/2210.08871

Conformal efficiency as a metric for comparative model assessment befitting federated learning

Authors: Heyndrickx, Wouter, Arany, Adam, Simm, Jaak, Pentina, Anastasia, Sturm, Noé, Humbeck, Lina, Mervin, Lewis, Zalewski, Adam, Oldenhof, Martijn, Schmidtke, Peter, Friedrich, Lukas, Loeb, Regis, Afanasyeva, Arina, Schuffenhauer, Ansgar, Moreau, Yves, Ceulemans, Hugo

Source: In Artificial Intelligence in the Life Sciences December 2023 3

Organizational ambidexterity and competitive advantage: The role of strategic agility in the exploration-exploitation paradox

Authors: Clauss, Thomas ^*, Kraus, Sascha, Kallinger, Friedrich Lukas, Bican, Peter M., Brem, Alexander, Kailer, Norbert

Source: In Journal of Innovation & Knowledge October-December 2021 6(4):203-213

Metabolism of (R)‐Praziquantel versus the Activation of a Parasite Transient Receptor Potential Melastatin Ion Channel

Authors: Friedrich, Lukas, Park, Sang‐Kyu, Ballard, Peter, Ho Baeurle, Tobias Hyun, Maillard, David, Bödding, Matthias, Keiser, Jennifer, Marchant, Jonathan S., Spangenberg, Thomas

Source: ChemMedChem. 18(18)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100193965189.0x000001&indx=1&recIds=ETOCvdc_100193965189.0x000001

Shape Similarity by Fractal Dimensionality: An Application in the de novo Design of (−)‐Englerin A Mimetics

Authors: Friedrich, Lukas, Byrne, Ryan, Treder, Aaron, Singh, Inderjeet, Bauer, Christoph, Gudermann, Thomas, Mederos y Schnitzler, Michael, Storch, Ursula, Schneider, Gisbert

Source: ChemMedChem. 15(7):566-570

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100106687047.0x000001&indx=1&recIds=ETOCvdc_100106687047.0x000001

Generative molecular design in low data regimes

Authors: Moret, Michael, Friedrich, Lukas, Grisoni, Francesca, Merk, Daniel, Schneider, Gisbert

Source: Nature machine intelligence. 2(3):171-180

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100164340552.0x000001&indx=1&recIds=ETOCvdc_100164340552.0x000001

Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions.

Authors: Boldini, Davide¹ (AUTHOR), Friedrich, Lukas² (AUTHOR), Kuhn, Daniel² (AUTHOR), Sieber, Stephan A.¹ (AUTHOR) stephan.sieber@tum.de

Source: Journal of Cheminformatics. 11/10/2022, Vol. 14 Issue 1, p1-13. 13p.

Subject Terms: *DRUG discovery, *COMPUTER vision

Digital entrepreneurship

Authors: Kraus, Sascha, Palmer, Carolin, Kailer, Norbert, Kallinger, Friedrich Lukas, Spitzer, Jonathan

Source: International journal of entrepreneurial behaviour & research. 25(2):353-375

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100119810333.0x000001&indx=1&recIds=ETOCvdc_100119810333.0x000001

Design of Natural‐Product‐Inspired Multitarget Ligands by Machine Learning

Authors: Grisoni, Francesca, Merk, Daniel, Friedrich, Lukas, Schneider, Gisbert

Source: ChemMedChem. 14(12):1129-1134

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100084014901.0x000001&indx=1&recIds=ETOCvdc_100084014901.0x000001

Machine Learning Assisted Hit Prioritization for High Throughput Screening in Drug Discovery.

Authors: Boldini, Davide, Friedrich, Lukas, Kuhn, Daniel, Sieber, Stephan A.

Source: ACS Central Science; 4/23/2024, Vol. 9 Issue 16, p823-832, 10p

AIDDISON: Empowering Drug Discovery with AI/ML and CADD Tools in a Secure, Web-Based SaaS Platform.

Authors: Rusinko, Andrew, Rezaei, Mohammad, Friedrich, Lukas, Buchstaller, Hans-Peter, Kuhn, Daniel, Ghogare, Ashwini

Source: Journal of Chemical Information & Modeling; 1/8/2024, Vol. 64 Issue 1, p3-8, 6p

Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase‐1 Inhibitors by Automated De Novo Design

Authors: Friedrich, Lukas, Cingolani, Gino, Ko, Ying‐Hui, Iaselli, Mariaclara, Miciaccia, Morena, Perrone, Maria Grazia, Neukirch, Konstantin, Bobinger, Veronika, Merk, Daniel, Hofstetter, Robert Klaus, Werz, Oliver, Koeberle, Andreas, Scilimati, Antonio, Schneider, Gisbert

Source: Advanced science. 8(16)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100128500675.0x000001&indx=1&recIds=ETOCvdc_100128500675.0x000001

Propensity of selecting mutant parasites for the antimalarial drug cabamiquine.

Authors: Stadler, Eva, Maiga, Mohamed, Friedrich, Lukas, Thathy, Vandana, Demarta-Gatsi, Claudia, Dara, Antoine, Sogore, Fanta, Striepen, Josefine, Oeuvray, Claude, Djimdé, Abdoulaye A., Lee, Marcus C. S., Dembélé, Laurent, Fidock, David A., Khoury, David S., Spangenberg, Thomas

Source: Nature Communications; 9/6/2023, Vol. 14 Issue 1, p1-10, 10p

Subject Terms: ANTIMALARIALS, PLASMODIUM, PLASMODIUM falciparum, PARASITES, STRUCTURAL models, BINDING sites, LABORATORY mice, ANIMAL disease models

Practical guidelines for the use of gradient boosting for molecular property prediction.

Authors: Boldini, Davide, Grisoni, Francesca, Kuhn, Daniel, Friedrich, Lukas, Sieber, Stephan A.

Source: Journal of Cheminformatics; 8/28/2023, Vol. 15 Issue 1, p1-13, 13p

Subject Terms: SCIENCE competitions, DECISION trees, STRUCTURE-activity relationships, DATA science, FORECASTING, BOOSTING algorithms

Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators

Authors: Merk, Daniel, Grisoni, Francesca, Friedrich, Lukas, Schneider, Gisbert

Source: Communications chemistry. 1(1)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100130041301.0x000001&indx=1&recIds=ETOCvdc_100130041301.0x000001

Mechanism of Praziquantel Action at a Transient Receptor Potential Channel

Authors: Park, Sang-Kyu, Friedrich, Lukas, Yahya, Nawal, Rohr, Claudia, Maillard, David, Rippmann, Friedrich, Spangenberg, Thomas, Marchant, Jonathan S.

Source: Biophysical journal. 120(S1):336a-336a

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100135814616.0x000001&indx=1&recIds=ETOCvdc_100135814616.0x000001

Mechanism of praziquantel action at a parasitic flatworm ion channel.

Authors: Park, Sang-Kyu, Friedrich, Lukas, Yahya, Nawal A., Rohr, Claudia M., Chulkov, Evgeny G., Maillard, David, Rippmann, Friedrich, Spangenberg, Thomas, Marchant, Jonathan S.

Source: Science Translational Medicine; 12/22/2021, Vol. 13 Issue 625, p1-8, 8p

Subject Terms: ION channels, PLATYHELMINTHES, CALCIUM channels, TRP channels, PRAZIQUANTEL, FASCIOLA hepatica

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