Johannes Kirchmair

Loop profile ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 61

Top Topics

Molecular Docking

Antimicrobial Resistance

Machine Learning

Top Venues

Journal of chemical information and modeling

Journal of natural products

Molecules (Basel, Switzerland)

This page only lists publications with an associated author ORCID identifier.

Publications

Hosein Fooladi, Steffen Hirte, Johannes Kirchmair
Quantifying the Hardness of Bioactivity Prediction Tasks for Transfer Learning. Journal of chemical information and modeling 64 (10) (2024)
Lu Tan, Steffen Hirte, Vincenzo Palmacci, Conrad Stork, Johannes Kirchmair
Tackling assay interference associated with small molecules. Nature reviews. Chemistry (2024)
Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Vistoli Giulio, Thierry Langer, Filip Miljković, Johannes Kirchmair
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. Journal of chemical information and modeling 64 (2) (2024)
Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Vistoli Giulio, Thierry Langer, Filip Miljković, Johannes Kirchmair
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. Journal of chemical information and modeling 64 (2) (2024)
Hosein Fooladi, Steffen Hirte, Johannes Kirchmair
Quantifying the Hardness of Bioactivity Prediction Tasks for Transfer Learning. Journal of chemical information and modeling 64 (10) (2024)
Lu Tan, Steffen Hirte, Vincenzo Palmacci, Conrad Stork, Johannes Kirchmair
Tackling assay interference associated with small molecules. Nature reviews. Chemistry 8 (5) (2024)
Hosein Fooladi, Steffen Hirte, Johannes Kirchmair
Quantifying the Hardness of Bioactivity Prediction Tasks for Transfer Learning. Journal of chemical information and modeling (2024)
Lu Tan, Steffen Hirte, Vincenzo Palmacci, Conrad Stork, Johannes Kirchmair
Tackling assay interference associated with small molecules. Nature reviews. Chemistry 8 (5) (2024)
Fabian Giehler, Michael S Ostertag, Thomas Sommermann, Daniel Weidl, Kai R Sterz, Helmut Kutz, Andreas Moosmann, Stephan M Feller, Arie Geerlof, Brigitte Biesinger, Grzegorz M Popowicz, Johannes Kirchmair, Arnd Kieser
Epstein-Barr virus-driven B cell lymphoma mediated by a direct LMP1-TRAF6 complex. Nature communications 15 (1) (2024)
Thuong Phan-Xuan, Simon Schweidler, Steffen Hirte, Moritz Schüller, Ling Lin, Anurag Khandelwal, Kai Wang, Jan Schuetzke, Markus Reischl, Christian Kübel, Horst Hahn, Gianluca Bello, Johannes Kirchmair, Jasmin Aghassi-Hagmann, Torsten Brezesinski, Ben Breitung, Lea Ann Dailey
Using the High-Entropy Approach to Obtain Multimetal Oxide Nanozymes: Library Synthesis, In Silico Structure-Activity, and Immunoassay Performance. ACS nano 18 (29) (2024)
Thuong Phan-Xuan, Simon Schweidler, Steffen Hirte, Moritz Schüller, Ling Lin, Anurag Khandelwal, Kai Wang, Jan Schuetzke, Markus Reischl, Christian Kübel, Horst Hahn, Gianluca Bello, Johannes Kirchmair, Jasmin Aghassi-Hagmann, Torsten Brezesinski, Ben Breitung, Lea Ann Dailey
Using the High-Entropy Approach to Obtain Multimetal Oxide Nanozymes: Library Synthesis, In Silico Structure-Activity, and Immunoassay Performance. ACS nano 18 (29) (2024)
Fabian Giehler, Michael S Ostertag, Thomas Sommermann, Daniel Weidl, Kai R Sterz, Helmut Kutz, Andreas Moosmann, Stephan M Feller, Arie Geerlof, Brigitte Biesinger, Grzegorz M Popowicz, Johannes Kirchmair, Arnd Kieser
Epstein-Barr virus-driven B cell lymphoma mediated by a direct LMP1-TRAF6 complex. Nature communications 15 (1) (2024)
Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Vistoli Giulio, Thierry Langer, Filip Miljković, Johannes Kirchmair
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. Journal of chemical information and modeling 64 (2) (2024)
Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Vistoli Giulio, Thierry Langer, Filip Miljković, Johannes Kirchmair
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. Journal of chemical information and modeling (2024)
Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Vistoli Giulio, Thierry Langer, Filip Miljković, Johannes Kirchmair
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. Journal of chemical information and modeling 64 (2) (2024)
Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Vistoli Giulio, Thierry Langer, Filip Miljković, Johannes Kirchmair
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. Journal of chemical information and modeling 64 (2) (2024)
Hosein Fooladi, Steffen Hirte, Johannes Kirchmair
Quantifying the Hardness of Bioactivity Prediction Tasks for Transfer Learning. Journal of chemical information and modeling 64 (10) (2024)
Thuong Phan-Xuan, Simon Schweidler, Steffen Hirte, Moritz Schüller, Ling Lin, Anurag Khandelwal, Kai Wang, Jan Schuetzke, Markus Reischl, Christian Kübel, Horst Hahn, Gianluca Bello, Johannes Kirchmair, Jasmin Aghassi-Hagmann, Torsten Brezesinski, Ben Breitung, Lea Ann Dailey
Using the High-Entropy Approach to Obtain Multimetal Oxide Nanozymes: Library Synthesis, In Silico Structure-Activity, and Immunoassay Performance. ACS nano (2024)
Fabian Giehler, Michael S Ostertag, Thomas Sommermann, Daniel Weidl, Kai R Sterz, Helmut Kutz, Andreas Moosmann, Stephan M Feller, Arie Geerlof, Brigitte Biesinger, Grzegorz M Popowicz, Johannes Kirchmair, Arnd Kieser
Epstein-Barr virus-driven B cell lymphoma mediated by a direct LMP1-TRAF6 complex. Nature communications 15 (1) (2024)
Thuong Phan-Xuan, Simon Schweidler, Steffen Hirte, Moritz Schüller, Ling Lin, Anurag Khandelwal, Kai Wang, Jan Schuetzke, Markus Reischl, Christian Kübel, Horst Hahn, Gianluca Bello, Johannes Kirchmair, Jasmin Aghassi-Hagmann, Torsten Brezesinski, Ben Breitung, Lea Ann Dailey
Using the High-Entropy Approach to Obtain Multimetal Oxide Nanozymes: Library Synthesis, In Silico Structure-Activity, and Immunoassay Performance. ACS nano 18 (29) (2024)
Roberta Listro, Giorgio Milli, Angelica Pellegrini, Chiara Motta, Valeria Cavalloro, Emanuela Martino, Johannes Kirchmair, Giampiero Pietrocola, Daniela Rossi, Pasquale Linciano, Simona Collina
Structural Insights into the Ligand-LsrK Kinase Binding Mode: A Step Forward in the Discovery of Novel Antimicrobial Agents. Molecules (Basel, Switzerland) 28 (6) (2023)
Andreas Wasilewicz, Benjamin Kirchweger, Denisa Bojkova, Marie Jose Abi Saad, Julia Langeder, Matthias Bütikofer, Sigrid Adelsberger, Ulrike Grienke, Jindrich Cinatl, Olivier Petermann, Leonardo Scapozza, Julien Orts, Johannes Kirchmair, Holger F Rabenau, Judith Maria Rollinger
Identification of Natural Products Inhibiting SARS-CoV-2 by Targeting Viral Proteases: A Combined in Silico and in Vitro Approach. Journal of natural products (2023)
Andreas Wasilewicz, Benjamin Kirchweger, Denisa Bojkova, Marie Jose Abi Saad, Julia Langeder, Matthias Bütikofer, Sigrid Adelsberger, Ulrike Grienke, Jindrich Cinatl, Olivier Petermann, Leonardo Scapozza, Julien Orts, Johannes Kirchmair, Holger F Rabenau, Judith Maria Rollinger
Identification of Natural Products Inhibiting SARS-CoV-2 by Targeting Viral Proteases: A Combined in Silico and in Vitro Approach. Journal of natural products 86 (2) (2023)
Andreas Wasilewicz, Benjamin Kirchweger, Denisa Bojkova, Marie Jose Abi Saad, Julia Langeder, Matthias Bütikofer, Sigrid Adelsberger, Ulrike Grienke, Jindrich Cinatl, Olivier Petermann, Leonardo Scapozza, Julien Orts, Johannes Kirchmair, Holger F Rabenau, Judith Maria Rollinger
Identification of Natural Products Inhibiting SARS-CoV-2 by Targeting Viral Proteases: A Combined in Silico and in Vitro Approach. Journal of natural products 86 (2) (2023)
Mirta Resetar, Borris R Tietcheu Galani, Armelle T Tsamo, Ya Chen, Daniel Schachner, Stefanie Stolzlechner, Julio I Mawouma Pagna, Mehdi A Beniddir, Johannes Kirchmair, Verena M Dirsch
Flindissone, a Limonoid Isolated from Trichilia prieuriana , Is an LXR Agonist. Journal of natural products (2023)
Andreas Wasilewicz, Benjamin Kirchweger, Denisa Bojkova, Marie Jose Abi Saad, Julia Langeder, Matthias Bütikofer, Sigrid Adelsberger, Ulrike Grienke, Jindrich Cinatl, Olivier Petermann, Leonardo Scapozza, Julien Orts, Johannes Kirchmair, Holger F Rabenau, Judith Maria Rollinger
Identification of Natural Products Inhibiting SARS-CoV-2 by Targeting Viral Proteases: A Combined in Silico and in Vitro Approach. Journal of natural products (2023)
Andreas Wasilewicz, Benjamin Kirchweger, Denisa Bojkova, Marie Jose Abi Saad, Julia Langeder, Matthias Bütikofer, Sigrid Adelsberger, Ulrike Grienke, Jindrich Cinatl, Olivier Petermann, Leonardo Scapozza, Julien Orts, Johannes Kirchmair, Holger F Rabenau, Judith Maria Rollinger
Identification of Natural Products Inhibiting SARS-CoV-2 by Targeting Viral Proteases: A Combined in Silico and in Vitro Approach. Journal of natural products 86 (2) (2023)
Roberta Listro, Giorgio Milli, Angelica Pellegrini, Chiara Motta, Valeria Cavalloro, Emanuela Martino, Johannes Kirchmair, Giampiero Pietrocola, Daniela Rossi, Pasquale Linciano, Simona Collina
Structural Insights into the Ligand-LsrK Kinase Binding Mode: A Step Forward in the Discovery of Novel Antimicrobial Agents. Molecules (Basel, Switzerland) 28 (6) (2023)
Roberta Listro, Giorgio Milli, Angelica Pellegrini, Chiara Motta, Valeria Cavalloro, Emanuela Martino, Johannes Kirchmair, Giampiero Pietrocola, Daniela Rossi, Pasquale Linciano, Simona Collina
Structural Insights into the Ligand-LsrK Kinase Binding Mode: A Step Forward in the Discovery of Novel Antimicrobial Agents. Molecules (Basel, Switzerland) 28 (6) (2023)
Wenjie Xue, Yaling Wang, Xu Lian, Xueyao Li, Jing Pang, Johannes Kirchmair, Kebin Wu, Zunsheng Han, Xuefu You, Hongmin Zhang, Jie Xia, Song Wu
Discovery of N -quinazolinone-4-hydroxy-2-quinolone-3-carboxamides as DNA gyrase B-targeted antibacterial agents. Journal of enzyme inhibition and medicinal chemistry 37 (1) (2022)
Steffen Hirte, Oliver Burk, Ammar Tahir, Matthias Schwab, Björn Windshügel, Johannes Kirchmair
Development and Experimental Validation of Regularized Machine Learning Models Detecting New, Structurally Distinct Activators of PXR. Cells 11 (8) (2022)
Patrik F Schwarz, Alexander F Perhal, Lucia N Schöberl, Martin M Kraus, Johannes Kirchmair, Verena M Dirsch
Identification of the Natural Steroid Sapogenin Diosgenin as a Direct Dual-Specific RORα/γ Inverse Agonist. Biomedicines 10 (9) (2022)
Ya Chen, Cara Rosenkranz, Steffen Hirte, Johannes Kirchmair
Ring systems in natural products: structural diversity, physicochemical properties, and coverage by synthetic compounds. Natural product reports 39 (8) (2022)
Ningning Fan, Steffen Hirte, Johannes Kirchmair
Maximizing the Performance of Similarity-Based Virtual Screening Methods by Generating Synergy from the Integration of 2D and 3D Approaches. International journal of molecular sciences 23 (14) (2022)
Neann Mathai, Conrad Stork, Johannes Kirchmair
BonMOLière: Small-Sized Libraries of Readily Purchasable Compounds, Optimized to Produce Genuine Hits in Biological Screens across the Protein Space. International journal of molecular sciences 22 (15) (2021)
Anke Wilm, Marina Garcia de Lomana, Conrad Stork, Neann Mathai, Steffen Hirte, Ulf Norinder, Jochen Kühnl, Johannes Kirchmair
Predicting the Skin Sensitization Potential of Small Molecules with Machine Learning Models Trained on Biologically Meaningful Descriptors. Pharmaceuticals (Basel, Switzerland) 14 (8) (2021)
José Luis Medina-Franco, Karina Martinez-Mayorga, Eli Fernández-de Gortari, Johannes Kirchmair, Jürgen Bajorath
Rationality over fashion and hype in drug design. F1000Research 10 (2021)
Fidele Ntie-Kang, Kiran K Telukunta, Serge Alain Fobofou, Victor Chukwudi Osamor, Samuel Ayodele Egieyeh, Marilia Valli, Yannick Djoumbou Feunang, Maria Sorokina, Conrad Stork, Neann Mathai, Paul F Zierep, Ana L Chávez-Hernández, Miquel Duran-Frigola, Smith B Babiaka, Romuald Tematio Fouedjou, Donatus Bekindaka Eni, Simeon Akame, Augustine B Arreyetta-Bawak, Oyere Tanyi Ebob, Jonathan A Metuge, Boris Davy Bekono, Mustafa A Isa, Raphael Onuku, Daniel M Shadrack, Thommas Mutemi Musyoka, Vaishali M Patil, Justin Johan Jozias van der Hooft, Vanderlan S Bolzani, José Luis Medina-Franco, Johannes Kirchmair, Tilmann Weber, Ozlem Tastan Bishop, Marnix H Medema, Ludger A A Wessjohann, Jutta Ludwig-Müller
Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop. Journal of cheminformatics 13 (1) (2021)
Malte Holmer, Christina de Bruyn Kops, Conrad Stork, Johannes Kirchmair
CYPstrate: A Set of Machine Learning Models for the Accurate Classification of Cytochrome P450 Enzyme Substrates and Non-Substrates. Molecules (Basel, Switzerland) 26 (15) (2021)
Marina Garcia de Lomana, Andrea Andrews-Morger, Ulf Norinder, Roland Buesen, Robert Landsiedel, Andrea Volkamer, Johannes Kirchmair, Miriam Mathea
ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities. Journal of chemical information and modeling 61 (7) (2021)
Marina Garcia de Lomana, Andreas Georg Weber, Barbara Birk, Robert Landsiedel, Janosch H Achenbach, Klaus-Juergen Schleifer, Miriam Mathea, Johannes Kirchmair
In Silico Models to Predict the Perturbation of Molecular Initiating Events Related to Thyroid Hormone Homeostasis. Chemical research in toxicology 34 (2) (2020)
Ya Chen, Neann Mathai, Johannes Kirchmair
Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands. Journal of chemical information and modeling 60 (6) (2020)
Pasquale Linciano, Valeria Cavalloro, Emanuela Martino, Johannes Kirchmair, Roberta Listro, Daniela Rossi, Simona Collina
Tackling Antimicrobial Resistance with Small Molecules Targeting LsrK: Challenges and Opportunities. Journal of medicinal chemistry 63 (24) (2020)
Ya Chen, Johannes Kirchmair
Cheminformatics in Natural Product-based Drug Discovery. Molecular informatics 39 (12) (2020)
Christina de Bruyn Kops, Martin Šícho, Angelica Mazzolari, Johannes Kirchmair
GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics. Chemical research in toxicology 34 (2) (2020)
Anke Wilm, Ulf Norinder, M Isabel Agea, Christina de Bruyn Kops, Conrad Stork, Jochen Kühnl, Johannes Kirchmair
Skin Doctor CP: Conformal Prediction of the Skin Sensitization Potential of Small Organic Molecules. Chemical research in toxicology 34 (2) (2020)
Jonathan D Tyzack, Johannes Kirchmair
Computational methods and tools to predict cytochrome P450 metabolism for drug discovery. Chemical biology & drug design 93 (4) (2019)
Meinrad Drexel, Johannes Kirchmair, Sandra Santos-Sierra
INH14, a Small-Molecule Urea Derivative, Inhibits the IKKα/β-Dependent TLR Inflammatory Response. Chembiochem : a European journal of chemical biology 20 (5) (2019)
Ningning Fan, Christoph Alexander Bauer, Conrad Stork, Christina de Bruyn Kops, Johannes Kirchmair
ALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening Performance. Molecular informatics 39 (4) (2019)
Martin Šícho, Conrad Stork, Angelica Mazzolari, Christina de Bruyn Kops, Alessandro Pedretti, Bernard Testa, Vistoli Giulio, Daniel Svozil, Johannes Kirchmair
FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes. Journal of chemical information and modeling 59 (8) (2019)
Conrad Stork, Ya Chen, Martin Šícho, Johannes Kirchmair
Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters. Journal of chemical information and modeling 59 (3) (2019)
Nils-Ole Friedrich, Florian Flachsenberg, Agnes Meyder, Kai Sommer, Johannes Kirchmair, Matthias Rarey
Conformator: A Novel Method for the Generation of Conformer Ensembles. Journal of chemical information and modeling 59 (2) (2019)
Anke Wilm, Conrad Stork, Christoph Alexander Bauer, Andreas Schepky, Jochen Kühnl, Johannes Kirchmair
Skin Doctor: Machine Learning Models for Skin Sensitization Prediction that Provide Estimates and Indicators of Prediction Reliability. International journal of molecular sciences 20 (19) (2019)
Ya Chen, Marina Garcia de Lomana, Nils-Ole Friedrich, Johannes Kirchmair
Characterization of the Chemical Space of Known and Readily Obtainable Natural Products. Journal of chemical information and modeling 58 (8) (2018)
Conrad Stork, Johannes Wagner, Nils-Ole Friedrich, Christina de Bruyn Kops, Martin Šícho, Johannes Kirchmair
Hit Dexter: A Machine-Learning Model for the Prediction of Frequent Hitters. ChemMedChem 13 (6) (2018)
Anke Wilm, Jochen Kühnl, Johannes Kirchmair
Computational approaches for skin sensitization prediction. Critical reviews in toxicology 48 (9) (2018)
Nils-Ole Friedrich, Christina de Bruyn Kops, Florian Flachsenberg, Kai Sommer, Matthias Rarey, Johannes Kirchmair
Benchmarking Commercial Conformer Ensemble Generators. Journal of chemical information and modeling 57 (11) (2017)
Christina de Bruyn Kops, Nils-Ole Friedrich, Johannes Kirchmair
Alignment-Based Prediction of Sites of Metabolism. Journal of chemical information and modeling 57 (6) (2017)
Martin Šícho, Christina de Bruyn Kops, Conrad Stork, Daniel Svozil, Johannes Kirchmair
FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity. Journal of chemical information and modeling 57 (8) (2017)
Nils-Ole Friedrich, Agnes Meyder, Christina de Bruyn Kops, Kai Sommer, Florian Flachsenberg, Matthias Rarey, Johannes Kirchmair
High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators. Journal of chemical information and modeling 57 (3) (2017)
Ya Chen, Christina de Bruyn Kops, Johannes Kirchmair
Data Resources for the Computer-Guided Discovery of Bioactive Natural Products. Journal of chemical information and modeling 57 (9) (2017)