Jürgen Bajorath

ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 137

Top Venues

Journal of medicinal chemistry

Journal of computer-aided molecular design

Molecules (Basel, Switzerland)

Biomolecules

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

Publications

Mona Mobasher, Martin Vogt, Elena Xerxa, Jürgen Bajorath
Comprehensive Data-Driven Assessment of Non-Kinase Targets of Inhibitors of the Human Kinome. Biomolecules 14 (3) (2024)
Hengwei Chen, Atsushi Yoshimori, Jürgen Bajorath
Extension of multi-site analogue series with potent compounds using a bidirectional transformer-based chemical language model. RSC medicinal chemistry 15 (7) (2024)
Mona Mobasher, Martin Vogt, Elena Xerxa, Jürgen Bajorath
Comprehensive Data-Driven Assessment of Non-Kinase Targets of Inhibitors of the Human Kinome. Biomolecules 14 (3) (2024)
Mona Mobasher, Martin Vogt, Elena Xerxa, Jürgen Bajorath
Comprehensive Data-Driven Assessment of Non-Kinase Targets of Inhibitors of the Human Kinome. Biomolecules 14 (3) (2024)
Alec Lamens, Jürgen Bajorath
Systematic generation and analysis of counterfactuals for compound activity predictions using multi-task models. RSC medicinal chemistry 15 (5) (2024)
Mona Mobasher, Martin Vogt, Elena Xerxa, Jürgen Bajorath
Comprehensive Data-Driven Assessment of Non-Kinase Targets of Inhibitors of the Human Kinome. Biomolecules 14 (3) (2024)
Mona Mobasher, Martin Vogt, Elena Xerxa, Jürgen Bajorath
Comprehensive Data-Driven Assessment of Non-Kinase Targets of Inhibitors of the Human Kinome. Biomolecules 14 (3) (2024)
Jürgen Bajorath
Chemical and biological language models in molecular design: opportunities, risks and scientific reasoning. Future science OA 10 (1) (2024)
Filip Miljković, Jürgen Bajorath
Kinase Drug Discovery: Impact of Open Science and Artificial Intelligence. Molecular pharmaceutics (2024)
Alec Lamens, Jürgen Bajorath
Systematic generation and analysis of counterfactuals for compound activity predictions using multi-task models. RSC medicinal chemistry 15 (5) (2024)
Hengwei Chen, Atsushi Yoshimori, Jürgen Bajorath
Extension of multi-site analogue series with potent compounds using a bidirectional transformer-based chemical language model. RSC medicinal chemistry 15 (7) (2024)
Jürgen Bajorath
Chemical and biological language models in molecular design: opportunities, risks and scientific reasoning. Future science OA 10 (1) (2024)
Mona Mobasher, Martin Vogt, Elena Xerxa, Jürgen Bajorath
Comprehensive Data-Driven Assessment of Non-Kinase Targets of Inhibitors of the Human Kinome. Biomolecules 14 (3) (2024)
Mona Mobasher, Martin Vogt, Elena Xerxa, Jürgen Bajorath
Comprehensive Data-Driven Assessment of Non-Kinase Targets of Inhibitors of the Human Kinome. Biomolecules 14 (3) (2024)
Alec Lamens, Jürgen Bajorath
Explaining Accurate Predictions of Multitarget Compounds with Machine Learning Models Derived for Individual Targets. Molecules (Basel, Switzerland) 28 (2) (2023)
Tiago Janela, Kosuke Takeuchi, Jürgen Bajorath
Predicting Potent Compounds Using a Conditional Variational Autoencoder Based upon a New Structure-Potency Fingerprint. Biomolecules 13 (2) (2023)
Atsushi Yoshimori, Hengwei Chen, Jürgen Bajorath
Chemical language models for applications in medicinal chemistry. Future medicinal chemistry 15 (2) (2023)
Atsushi Yoshimori, Hengwei Chen, Jürgen Bajorath
Chemical language models for applications in medicinal chemistry. Future medicinal chemistry (2023)
Tiago Janela, Kosuke Takeuchi, Jürgen Bajorath
Predicting Potent Compounds Using a Conditional Variational Autoencoder Based upon a New Structure-Potency Fingerprint. Biomolecules 13 (2) (2023)
Elena Xerxa, Oliver Laufkötter, Jürgen Bajorath
Systematic Analysis of Covalent and Allosteric Protein Kinase Inhibitors. Molecules (Basel, Switzerland) 28 (15) (2023)
Atsushi Yoshimori, Hengwei Chen, Jürgen Bajorath
Chemical language models for applications in medicinal chemistry. Future medicinal chemistry 15 (2) (2023)
Tiago Janela, Jürgen Bajorath
Large-Scale Predictions of Compound Potency with Original and Modified Activity Classes Reveal General Prediction Characteristics and Intrinsic Limitations of Conventional Benchmarking Calculations. Pharmaceuticals (Basel, Switzerland) 16 (4) (2023)
Tiago Janela, Jürgen Bajorath
Anatomy of Potency Predictions Focusing on Structural Analogues with Increasing Potency Differences Including Activity Cliffs. Journal of chemical information and modeling (2023)
Alec Lamens, Jürgen Bajorath
Explaining Accurate Predictions of Multitarget Compounds with Machine Learning Models Derived for Individual Targets. Molecules (Basel, Switzerland) 28 (2) (2023)
Tiago Janela, Jürgen Bajorath
Large-Scale Predictions of Compound Potency with Original and Modified Activity Classes Reveal General Prediction Characteristics and Intrinsic Limitations of Conventional Benchmarking Calculations. Pharmaceuticals (Basel, Switzerland) 16 (4) (2023)
Tiago Janela, Kosuke Takeuchi, Jürgen Bajorath
Predicting Potent Compounds Using a Conditional Variational Autoencoder Based upon a New Structure-Potency Fingerprint. Biomolecules 13 (2) (2023)
Elena Xerxa, Filip Miljković, Jürgen Bajorath
Data-Driven Global Assessment of Protein Kinase Inhibitors with Emphasis on Covalent Compounds. Journal of medicinal chemistry (2023)
Tiago Janela, Kosuke Takeuchi, Jürgen Bajorath
Predicting Potent Compounds Using a Conditional Variational Autoencoder Based upon a New Structure-Potency Fingerprint. Biomolecules 13 (2) (2023)
Jürgen Bajorath
Generative kinase inhibitor modeling viewed from a medicinal chemistry perspective. Future medicinal chemistry 15 (4) (2023)
Elena Xerxa, Jürgen Bajorath
Data sets of human and mouse protein kinase inhibitors with curated activity data including covalent inhibitors. Future science OA 9 (9) (2023)
Alec Lamens, Jürgen Bajorath
Explaining Accurate Predictions of Multitarget Compounds with Machine Learning Models Derived for Individual Targets. Molecules (Basel, Switzerland) 28 (2) (2023)
Wojciech Pietruś, Rafał Kurczab, Dawid Warszycki, Andrzej J Bojarski, Jürgen Bajorath
Isomeric Activity Cliffs-A Case Study for Fluorine Substitution of Aminergic G Protein-Coupled Receptor Ligands. Molecules (Basel, Switzerland) 28 (2) (2023)
Wojciech Pietruś, Rafał Kurczab, Dawid Warszycki, Andrzej J Bojarski, Jürgen Bajorath
Isomeric Activity Cliffs-A Case Study for Fluorine Substitution of Aminergic G Protein-Coupled Receptor Ligands. Molecules (Basel, Switzerland) 28 (2) (2023)
Atsushi Yoshimori, Hengwei Chen, Jürgen Bajorath
Chemical language models for applications in medicinal chemistry. Future medicinal chemistry 15 (2) (2023)
Atsushi Yoshimori, Hengwei Chen, Jürgen Bajorath
Chemical language models for applications in medicinal chemistry. Future medicinal chemistry 15 (2) (2023)
Nicola Gambacorta, Fulvio Ciriaco, Nicola Amoroso, Cosimo Damiano Altomare, Jürgen Bajorath, Nicolotti Orazio
CIRCE: Web-Based Platform for the Prediction of Cannabinoid Receptor Ligands Using Explainable Machine Learning. Journal of chemical information and modeling (2023)
Tiago Janela, Jürgen Bajorath
Large-Scale Predictions of Compound Potency with Original and Modified Activity Classes Reveal General Prediction Characteristics and Intrinsic Limitations of Conventional Benchmarking Calculations. Pharmaceuticals (Basel, Switzerland) 16 (4) (2023)
Wojciech Pietruś, Rafał Kurczab, Dawid Warszycki, Andrzej J Bojarski, Jürgen Bajorath
Isomeric Activity Cliffs-A Case Study for Fluorine Substitution of Aminergic G Protein-Coupled Receptor Ligands. Molecules (Basel, Switzerland) 28 (2) (2023)
Alec Lamens, Jürgen Bajorath
Explaining Multiclass Compound Activity Predictions Using Counterfactuals and Shapley Values. Molecules (Basel, Switzerland) 28 (14) (2023)
Atsushi Yoshimori, Jürgen Bajorath
Motif2Mol: Prediction of New Active Compounds Based on Sequence Motifs of Ligand Binding Sites in Proteins Using a Biochemical Language Model. Biomolecules 13 (5) (2023)
Tiago Janela, Jürgen Bajorath
Large-Scale Predictions of Compound Potency with Original and Modified Activity Classes Reveal General Prediction Characteristics and Intrinsic Limitations of Conventional Benchmarking Calculations. Pharmaceuticals (Basel, Switzerland) 16 (4) (2023)
Jürgen Bajorath
Generative kinase inhibitor modeling viewed from a medicinal chemistry perspective. Future medicinal chemistry (2023)
Wojciech Pietruś, Rafał Kurczab, Dawid Warszycki, Andrzej J Bojarski, Jürgen Bajorath
Isomeric Activity Cliffs-A Case Study for Fluorine Substitution of Aminergic G Protein-Coupled Receptor Ligands. Molecules (Basel, Switzerland) 28 (2) (2023)
Teodor Dimitrov, Athina Anastasia Moschopoulou, Lennart Seidel, Thales Kronenberger, Mark Kudolo, Antti Poso, Christian Geibel, Pascal Wölffing, Daniel Dauch, Lars Zender, Dieter Schollmeyer, Jürgen Bajorath, Michael Forster, Stefan A Laufer
Design and Optimization of Novel Benzimidazole- and Imidazo[4,5- b ]pyridine-Based ATM Kinase Inhibitors with Subnanomolar Activities. Journal of medicinal chemistry (2023)
Alec Lamens, Jürgen Bajorath
Explaining Accurate Predictions of Multitarget Compounds with Machine Learning Models Derived for Individual Targets. Molecules (Basel, Switzerland) 28 (2) (2023)
Christian Feldmann, Jürgen Bajorath
Advances in Computational Polypharmacology. Molecular informatics (2022)
Stefan A Laufer, Jürgen Bajorath, Alexander Titz, Nathanael S Gray, Stephen V Frye, Dennis C Liotta
Publication Criteria and Requirements for Studies on Protein Kinase Inhibitors─What Is Expected? Journal of medicinal chemistry 65 (10) (2022)
Raquel Rodríguez-Pérez, Jürgen Bajorath
Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery. Journal of computer-aided molecular design 36 (5) (2022)
Veerabahu Shanmugasundaram, Jürgen Bajorath, Ralph E Christoffersen, James D Petke, W Jeffrey Howe, Mark A Johnson, Dimitris K Agrafiotis, Pil H Lee, Leslie A Kuhn, Jay T Goodwin, M Katharine Holloway, Thompson N Doman, W Patrick Walters, Suzanne Schreyer, José Luis Medina-Franco, Karina Martinez-Mayorga, Linda L Restifo
Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator. Journal of computer-aided molecular design 36 (9) (2022)
Tiago Janela, Kosuke Takeuchi, Jürgen Bajorath
Introducing a Chemically Intuitive Core-Substituent Fingerprint Designed to Explore Structural Requirements for Effective Similarity Searching and Machine Learning. Molecules (Basel, Switzerland) 27 (7) (2022)
Jürgen Bajorath
Artificial intelligence in interdisciplinary life science and drug discovery research. Future science OA 8 (4) (2022)
Christian Feldmann, Jürgen Bajorath
Differentiating Inhibitors of Closely Related Protein Kinases with Single- or Multi-Target Activity via Explainable Machine Learning and Feature Analysis. Biomolecules 12 (4) (2022)
Atsushi Yoshimori, Jürgen Bajorath
Computational analysis, alignment and extension of analogue series from medicinal chemistry. Future science OA 8 (7) (2022)
Jürgen Bajorath
Explainable machine learning for medicinal chemistry: exploring multi-target compounds. Future medicinal chemistry 14 (16) (2022)
Atsushi Yoshimori, Filip Miljković, Jürgen Bajorath
Approach for the Design of Covalent Protein Kinase Inhibitors via Focused Deep Generative Modeling. Molecules (Basel, Switzerland) 27 (2) (2022)
Thomas Blaschke, Jürgen Bajorath
Fine-tuning of a generative neural network for designing multi-target compounds. Journal of computer-aided molecular design (2021)
Jürgen Bajorath
State-of-the-art of artificial intelligence in medicinal chemistry. Future science OA 7 (6) (2021)
Javed Iqbal, Martin Vogt, Jürgen Bajorath
Prediction of activity cliffs on the basis of images using convolutional neural networks. Journal of computer-aided molecular design 35 (12) (2021)
Wojciech Pietruś, Rafał Kurczab, Dagmar Stumpfe, Andrzej J Bojarski, Jürgen Bajorath
Data-Driven Analysis of Fluorination of Ligands of Aminergic G Protein Coupled Receptors. Biomolecules 11 (11) (2021)
Raquel Rodríguez-Pérez, Jürgen Bajorath
Evaluation of multi-target deep neural network models for compound potency prediction under increasingly challenging test conditions. Journal of computer-aided molecular design 35 (3) (2021)
Raquel Rodríguez-Pérez, Jürgen Bajorath
Explainable Machine Learning for Property Predictions in Compound Optimization. Journal of medicinal chemistry 64 (24) (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)
Jürgen Bajorath
Minimal screening requirements for identifying highly promiscuous kinase inhibitors. Future medicinal chemistry 13 (13) (2021)
Atsushi Yoshimori, Huabin Hu, Jürgen Bajorath
Adapting the DeepSARM approach for dual-target ligand design. Journal of computer-aided molecular design 35 (5) (2021)
Kosuke Takeuchi, Ryo Kunimoto, Jürgen Bajorath
R-group replacement database for medicinal chemistry. Future science OA 7 (8) (2021)
Dagmar Stumpfe, Alexander Hoch, Jürgen Bajorath
Introducing the metacore concept for multi-target ligand design. RSC medicinal chemistry 12 (4) (2021)
Thomas Blaschke, Jürgen Bajorath
Compound dataset and custom code for deep generative multi-target compound design. Future science OA 7 (6) (2021)
Christian W Feldmann, Dimitar Yonchev, Jürgen Bajorath
Structured data sets of compounds with multi-target and corresponding single-target activity from biological assays. Future science OA 7 (5) (2021)
Jürgen Bajorath
Comprehensive analysis of R-groups in medicinal chemistry. Future medicinal chemistry (2021)
Stefan A Laufer, Jürgen Bajorath
New Horizons in Drug Discovery - Understanding and Advancing Different Types of Kinase Inhibitors: Seven Years in Kinase Inhibitor Research with Impressive Achievements and New Future Prospects. Journal of medicinal chemistry 65 (2) (2021)
Filip Miljković, Raquel Rodríguez-Pérez, Jürgen Bajorath
Impact of Artificial Intelligence on Compound Discovery, Design, and Synthesis. ACS omega 6 (49) (2021)
Oliver Laufkötter, Huabin Hu, Filip Miljković, Jürgen Bajorath
Structure- and Similarity-Based Survey of Allosteric Kinase Inhibitors, Activators, and Closely Related Compounds. Journal of medicinal chemistry (2021)
Huabin Hu, Jürgen Bajorath
Systematic Exploration of Activity Cliffs Containing Privileged Substructures. Molecular pharmaceutics 17 (3) (2020)
Huabin Hu, Jürgen Bajorath
Evidence for the presence of core structure-dependent activity cliffs. Future medicinal chemistry 12 (16) (2020)
Huabin Hu, Jürgen Bajorath
Simplified activity cliff network representations with high interpretability and immediate access to SAR information. Journal of computer-aided molecular design 34 (9) (2020)
Javed Iqbal, Martin Vogt, Jürgen Bajorath
Computational Method for Quantitative Comparison of Activity Landscapes on the Basis of Image Data. Molecules (Basel, Switzerland) 25 (17) (2020)
Dagmar Stumpfe, Jürgen Bajorath
Current Trends, Overlooked Issues, and Unmet Challenges in Virtual Screening. Journal of chemical information and modeling 60 (9) (2020)
Javed Iqbal, Martin Vogt, Jürgen Bajorath
Activity landscape image analysis using convolutional neural networks. Journal of cheminformatics 12 (1) (2020)
Raquel Rodríguez-Pérez, Filip Miljković, Jürgen Bajorath
Assessing the information content of structural and protein-ligand interaction representations for the classification of kinase inhibitor binding modes via machine learning and active learning. Journal of cheminformatics 12 (1) (2020)
Christian Feldmann, Dimitar Yonchev, Jürgen Bajorath
Analysis of Biological Screening Compounds with Single- or Multi-Target Activity via Diagnostic Machine Learning. Biomolecules 10 (12) (2020)
Jürgen Bajorath, Steven Kearnes, W Patrick Walters, Nicholas A Meanwell, Gunda I Georg, Shaomeng Wang
Artificial Intelligence in Drug Discovery: Into the Great Wide Open. Journal of medicinal chemistry 63 (16) (2020)
Huabin Hu, Jürgen Bajorath
Increasing the public activity cliff knowledge base with new categories of activity cliffs. Future science OA 6 (5) (2020)
Kosuke Takeuchi, Ryo Kunimoto, Jürgen Bajorath
Global Assessment of Substituents on the Basis of Analogue Series. Journal of medicinal chemistry 63 (23) (2020)
Dimitar Yonchev, Jürgen Bajorath
Inhibitor bias in luciferase-based luminescence assays. Future science OA 6 (8) (2020)
Dimitar Yonchev, Martin Vogt, Jürgen Bajorath
From SAR Diagnostics to Compound Design: Development Chronology of the Compound Optimization Monitor (COMO) Method. Molecular informatics 39 (12) (2020)
Martin Vogt, Jürgen Bajorath
ccbmlib - a Python package for modeling Tanimoto similarity value distributions. F1000Research 9 (2020)
Edgar López-López, Jürgen Bajorath, José Luis Medina-Franco
Informatics for Chemistry, Biology, and Biomedical Sciences. Journal of chemical information and modeling 61 (1) (2020)
Raquel Rodríguez-Pérez, Jürgen Bajorath
Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions. Journal of computer-aided molecular design 34 (10) (2020)
Martin Vogt, Jürgen Bajorath
ccbmlib - a Python package for modeling Tanimoto similarity value distributions. F1000Research (2020)
Christian Feldmann, Jürgen Bajorath
Biological Activity Profiles of Multitarget Ligands from X-ray Structures. Molecules (Basel, Switzerland) 25 (4) (2020)
Dimitar Yonchev, Jürgen Bajorath
DeepCOMO: from structure-activity relationship diagnostics to generative molecular design using the compound optimization monitor methodology. Journal of computer-aided molecular design 34 (12) (2020)
Stefan A Laufer, Karin Briner, Jürgen Bajorath, Gunda I Georg, Shaomeng Wang
New Horizons in Drug Discovery - Understanding and Advancing Kinase Inhibitors. Journal of medicinal chemistry 63 (15) (2020)
Christian Feldmann, Dimitar Yonchev, Dagmar Stumpfe, Jürgen Bajorath
Systematic Data Analysis and Diagnostic Machine Learning Reveal Differences between Compounds with Single- and Multitarget Activity. Molecular pharmaceutics 17 (12) (2020)
Huabin Hu, Jürgen Bajorath
Introducing a new category of activity cliffs combining different compound similarity criteria. RSC medicinal chemistry 11 (1) (2020)
Gerald Maggiora, José L Medina-Franco, Javed Iqbal, Martin Vogt, Jürgen Bajorath
From Qualitative to Quantitative Analysis of Activity and Property Landscapes. Journal of chemical information and modeling 60 (12) (2020)
Dagmar Stumpfe, Huabin Hu, Jürgen Bajorath
Advances in exploring activity cliffs. Journal of computer-aided molecular design 34 (9) (2020)
Thomas Blaschke, Christian Feldmann, Jürgen Bajorath
Prediction of Promiscuity Cliffs Using Machine Learning. Molecular informatics 40 (1) (2020)
Atsushi Yoshimori, Jürgen Bajorath
The SAR Matrix Method and an Artificially Intelligent Variant for the Identification and Structural Organization of Analog Series, SAR Analysis, and Compound Design. Molecular informatics 39 (12) (2020)
Davide Bonanni, Marco Lucio Lolli, Jürgen Bajorath
Computational Method for Structure-Based Analysis of SAR Transfer. Journal of medicinal chemistry 63 (3) (2020)
Jürgen Bajorath
Repositioning the Chemical Information Science Gateway. F1000Research 8 (2019)

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Publication Activity (10 Years)

Top Topics

Top Venues

Jürgen Bajorath