Works by Bajorath, Jürgen

Results: 204

Relationship between prediction accuracy and uncertainty in compound potency prediction using deep neural networks and control models.

Published in:

Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-57135-6

By:

Roth, Jannik P.;
Bajorath, Jürgen

Publication type:

Article

Meta-learning for transformer-based prediction of potent compounds.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-43046-5

By:

Chen, Hengwei;
Bajorath, Jürgen

Publication type:

Article

Rationalizing general limitations in assessing and comparing methods for compound potency prediction.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-45086-3

By:

Janela, Tiago;
Bajorath, Jürgen

Publication type:

Article

Rationalizing general limitations in assessing and comparing methods for compound potency prediction.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-45086-3

By:

Janela, Tiago;
Bajorath, Jürgen

Publication type:

Article

Meta-learning for transformer-based prediction of potent compounds.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-43046-5

By:

Chen, Hengwei;
Bajorath, Jürgen

Publication type:

Article

Characterization of mouse ALCAM (CD166): the CD6-binding domain is conserved in different homologs and mediates cross-species binding.

Published in:

European Journal of Immunology, 1997, v. 27, n. 6, p. 1469, doi. 10.1002/eji.1830270625

By:

Bowen, Michael A.;
Bajorath, Jürgen;
D'egidio, Maurizia;
Whitney, Gena S.;
Palmer, Dawn;
Kobarg, Jörg;
Starling, Gary C.;
Siadak, Anthony W.;
Aruffo, Alejandro

Publication type:

Article

Specific binding of Fyn and phosphatidylinositol 3-kinase to the B cell surface glycoprotein CD19 through their src homology 2 domains.

Published in:

European Journal of Immunology, 1995, v. 25, n. 10, p. 2978, doi. 10.1002/eji.1830251040

By:

Chalupny, N. Jan;
Aruffo, Alejandro;
Esselstyn, James M.;
Chan, Po-Ying;
Bajorath, Jürgen;
Blake, James;
Gilliland, Lisa K.;
Ledbetter, Jeffrey A.;
Tepper, Mark A.

Publication type:

Article

Memory-assisted reinforcement learning for diverse molecular de novo design.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00473-0

By:

Blaschke, Thomas;
Engkvist, Ola;
Bajorath, Jürgen;
Chen, Hongming

Publication type:

Article

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.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00434-7

By:

Rodríguez-Pérez, Raquel;
Miljković, Filip;
Bajorath, Jürgen

Publication type:

Article

Activity landscape image analysis using convolutional neural networks.

Published in:

Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00436-5

By:

Iqbal, Javed;
Vogt, Martin;
Bajorath, Jürgen

Publication type:

Article

A general approach for retrosynthetic molecular core analysis.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0380-5

By:

Naveja, J. Jesús;
Pilón-Jiménez, B. Angélica;
Bajorath, Jürgen;
Medina-Franco, José L.

Publication type:

Article

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0376-1

By:

Laufkötter, Oliver;
Sturm, Noé;
Bajorath, Jürgen;
Chen, Hongming;
Engkvist, Ola

Publication type:

Article

Mapping the S1 and S1' subsites of cysteine proteases with new dipeptidyl nitrile inhibitors as trypanocidal agents.

Published in:

PLoS Neglected Tropical Diseases, 2020, v. 14, n. 3, p. 1, doi. 10.1371/journal.pntd.0007755

By:

Cianni, Lorenzo;
Lemke, Carina;
Gilberg, Erik;
Feldmann, Christian;
Rosini, Fabiana;
Rocho, Fernanda dos Reis;
Ribeiro, Jean F. R.;
Tezuka, Daiane Y.;
Lopes, Carla D.;
de Albuquerque, Sérgio;
Bajorath, Jürgen;
Laufer, Stefan;
Leitão, Andrei;
Gütschow, Michael;
Montanari, Carlos A.

Publication type:

Article

Activity Cliff Networks for Medicinal Chemistry.

Published in:

Drug Development Research, 2014, v. 75, n. 5, p. 291, doi. 10.1002/ddr.21208

By:

Stumpfe, Dagmar;
Bajorath, Jürgen

Publication type:

Article

Advances in Computational Medicinal Chemistry: Matched Molecular Pair Analysis.

Published in:

Drug Development Research, 2012, v. 73, n. 8, p. 518, doi. 10.1002/ddr.21045

By:

Wassermann, Anne Mai;
Dimova, Dilyana;
Iyer, Preeti;
Bajorath, Jürgen

Publication type:

Article

Systematic Analysis of Covalent and Allosteric Protein Kinase Inhibitors.

Published in:

Molecules, 2023, v. 28, n. 15, p. 5805, doi. 10.3390/molecules28155805

By:

Xerxa, Elena;
Laufkötter, Oliver;
Bajorath, Jürgen

Publication type:

Article

Explaining Multiclass Compound Activity Predictions Using Counterfactuals and Shapley Values.

Published in:

Molecules, 2023, v. 28, n. 14, p. 5601, doi. 10.3390/molecules28145601

By:

Lamens, Alec;
Bajorath, Jürgen

Publication type:

Article

Explaining Accurate Predictions of Multitarget Compounds with Machine Learning Models Derived for Individual Targets.

Published in:

Molecules, 2023, v. 28, n. 2, p. 825, doi. 10.3390/molecules28020825

By:

Lamens, Alec;
Bajorath, Jürgen

Publication type:

Article

Isomeric Activity Cliffs—A Case Study for Fluorine Substitution of Aminergic G Protein-Coupled Receptor Ligands.

Published in:

Molecules, 2023, v. 28, n. 2, p. 490, doi. 10.3390/molecules28020490

By:

Pietruś, Wojciech;
Kurczab, Rafał;
Warszycki, Dawid;
Bojarski, Andrzej J.;
Bajorath, Jürgen

Publication type:

Article

Introducing a Chemically Intuitive Core-Substituent Fingerprint Designed to Explore Structural Requirements for Effective Similarity Searching and Machine Learning.

Published in:

Molecules, 2022, v. 27, n. 7, p. 2331, doi. 10.3390/molecules27072331

By:

Janela, Tiago;
Takeuchi, Kosuke;
Bajorath, Jürgen

Publication type:

Article

Approach for the Design of Covalent Protein Kinase Inhibitors via Focused Deep Generative Modeling.

Published in:

Molecules, 2022, v. 27, n. 2, p. 570, doi. 10.3390/molecules27020570

By:

Yoshimori, Atsushi;
Miljković, Filip;
Bajorath, Jürgen

Publication type:

Article

Computational Method for Quantitative Comparison of Activity Landscapes on the Basis of Image Data.

Published in:

Molecules, 2020, v. 25, n. 17, p. 3952, doi. 10.3390/molecules25173952

By:

Iqbal, Javed;
Vogt, Martin;
Bajorath, Jürgen;
Costa, Giosuè

Publication type:

Article

Biological Activity Profiles of Multitarget Ligands from X-ray Structures.

Published in:

Molecules, 2020, v. 25, n. 4, p. 794, doi. 10.3390/molecules25040794

By:

Feldmann, Christian;
Bajorath, Jürgen;
Romanelli, Maria Novella;
Dei, Silvia

Publication type:

Article

Identifying Promiscuous Compounds with Activity against Different Target Classes.

Published in:

Molecules, 2019, v. 24, n. 22, p. 4185, doi. 10.3390/molecules24224185

By:

Feldmann, Christian;
Miljković, Filip;
Yonchev, Dimitar;
Bajorath, Jürgen;
Romanelli, Maria Novella;
Dei, Silvia

Publication type:

Article

Error Tolerance of Machine Learning Algorithms across Contemporary Biological Targets.

Published in:

Molecules, 2019, v. 24, n. 11, p. 2115, doi. 10.3390/molecules24112115

By:

Kaiser, Thomas M.;
Burger, Pieter B.;
Brown, J. B.;
Bajorath, Jürgen

Publication type:

Article

Data-Driven Exploration of Selectivity and Off-Target Activities of Designated Chemical Probes.

Published in:

Molecules, 2018, v. 23, n. 10, p. 2434, doi. 10.3390/molecules23102434

By:

Miljković, Filip;
Bajorath, Jürgen

Publication type:

Article

Assessing Scaffold Diversity of Kinase Inhibitors Using Alternative Scaffold Concepts and Estimating the Scaffold Hopping Potential for Different Kinases.

Published in:

Molecules, 2017, v. 22, n. 5, p. 730, doi. 10.3390/molecules22050730

By:

Dimova, Dilyana;
Bajorath, Jürgen

Publication type:

Article

Machine learning reveals that structural features distinguishing promiscuous and non-promiscuous compounds depend on target combinations.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-87042-z

By:

Feldmann, Christian;
Bajorath, Jürgen

Publication type:

Article

Prediction of an MMP-1 inhibitor activity cliff using the SAR matrix approach and its experimental validation.

Published in:

Scientific Reports, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41598-020-71696-2

By:

Asawa, Yasunobu;
Yoshimori, Atsushi;
Bajorath, Jürgen;
Nakamura, Hiroyuki

Publication type:

Article

Comparing Explanations of Molecular Machine Learning Models Generated with Different Methods for the Calculation of Shapley Values.

Published in:

Molecular Informatics, 2025, v. 44, n. 3, p. 1, doi. 10.1002/minf.202500067

By:

Lamens, Alec;
Bajorath, Jürgen

Publication type:

Article

Chemical language models for molecular design.

Published in:

Molecular Informatics, 2024, v. 43, n. 1, p. 1, doi. 10.1002/minf.202300288

By:

Bajorath, Jürgen

Publication type:

Article

Advances in Computational Polypharmacology.

Published in:

Molecular Informatics, 2022, v. 41, n. 12, p. 1, doi. 10.1002/minf.202200190

By:

Feldmann, Christian;
Bajorath, Jürgen

Publication type:

Article

Prediction of Promiscuity Cliffs Using Machine Learning.

Published in:

Molecular Informatics, 2021, v. 40, n. 1, p. 1, doi. 10.1002/minf.202000196

By:

Blaschke, Thomas;
Feldmann, Christian;
Bajorath, Jürgen

Publication type:

Article

From SAR Diagnostics to Compound Design: Development Chronology of the Compound Optimization Monitor (COMO) Method.

Published in:

Molecular Informatics, 2020, v. 39, n. 12, p. 1, doi. 10.1002/minf.202000046

By:

Yonchev, Dimitar;
Vogt, Martin;
Bajorath, Jürgen

Publication type:

Article

The SAR Matrix Method and an Artificially Intelligent Variant for the Identification and Structural Organization of Analog Series, SAR Analysis, and Compound Design.

Published in:

Molecular Informatics, 2020, v. 39, n. 12, p. 1, doi. 10.1002/minf.202000045

By:

Yoshimori, Atsushi;
Bajorath, Jürgen

Publication type:

Article

Evaluation of Kinase Inhibitor Selectivity Using Cell‐based Profiling Data.

Published in:

Molecular Informatics, 2018, v. 37, n. 9/10, p. 1, doi. 10.1002/minf.201800024

By:

Miljković, Filip;
Bajorath, Jürgen

Publication type:

Article

Application of Generative Autoencoder in <italic>De Novo</italic> Molecular Design.

Published in:

Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700123

By:

Blaschke, Thomas;
Olivecrona, Marcus;
Engkvist, Ola;
Bajorath, Jürgen;
Chen, Hongming

Publication type:

Article

Modeling Tanimoto Similarity Value Distributions and Predicting Search Results.

Published in:

Molecular Informatics, 2017, v. 36, n. 7, p. n/a, doi. 10.1002/minf.201600131

By:

Vogt, Martin;
Bajorath, Jürgen

Publication type:

Article

Analyzing Promiscuity at the Level of Active Compounds and Targets.

Published in:

Molecular Informatics, 2016, v. 35, n. 11/12, p. 583, doi. 10.1002/minf.201600030

By:

Bajorath, Jürgen

Publication type:

Article

Hierarchical Analysis of Bioactive Matched Molecular Pairs, Encoded Chemical Transformations, and Associated Substructures.

Published in:

Molecular Informatics, 2016, v. 35, n. 10, p. 483, doi. 10.1002/minf.201600092

By:

Hu, Ye;
Bajorath, Jürgen

Publication type:

Article

Advances in Activity Cliff Research.

Published in:

Molecular Informatics, 2016, v. 35, n. 5, p. 181, doi. 10.1002/minf.201600023

By:

Dimova, Dilyana;
Bajorath, Jürgen

Publication type:

Article

Method for Systematic Assessment of Chemical Changes in Molecular Scaffolds with Conserved Topology and Application to the Analysis of Scaffold-Activity Relationships.

Published in:

Molecular Informatics, 2015, v. 34, n. 8, p. 531, doi. 10.1002/minf.201500034

By:

Hu, Ye;
Zhang, Bijun;
Bajorath, Jürgen

Publication type:

Article

Determination of Meta-Parameters for Support Vector Machine Linear Combinations.

Published in:

Molecular Informatics, 2015, v. 34, n. 2/3, p. 127, doi. 10.1002/minf.201400163

By:

Jasial, Swarit;
Balfer, JENny;
Vogt, Martin;
Bajorath, JürgEN

Publication type:

Article

Hit Expansion from Screening Data Based upon Conditional Probabilities of Activity Derived from SAR Matrices.

Published in:

Molecular Informatics, 2015, v. 34, n. 2/3, p. 134, doi. 10.1002/minf.201400164

By:

Gupta ‐ Ostermann, Disha;
Balfer, JENny;
Bajorath, JürgEN

Publication type:

Article

Compound Structure-Independent Activity Prediction in High-Dimensional Target Space.

Published in:

Molecular Informatics, 2014, v. 33, n. 8, p. 544, doi. 10.1002/minf.201400051

By:

Balfer, Jenny;
Hu, Ye;
Bajorath, Jürgen

Publication type:

Article

Exploring Activity Cliffs from a Chemoinformatics Perspective.

Published in:

Molecular Informatics, 2014, v. 33, n. 6/7, p. 438, doi. 10.1002/minf.201400026

By:

Bajorath, Jürgen

Publication type:

Article

Systematic Identification of Matching Molecular Series and Mapping of Screening Hits.

Published in:

Molecular Informatics, 2014, v. 33, n. 4, p. 257, doi. 10.1002/minf.201400017

By:

de la Vega de León, Antonio;
Hu, Ye;
Bajorath, Jürgen

Publication type:

Article

Visualization of Activity Landscapes and Chemogenomics Data.

Published in:

Molecular Informatics, 2013, v. 32, n. 11/12, p. 954, doi. 10.1002/minf.201300044

By:

Hu, Ye;
Stumpfe, Dagmar;
Bajorath, Jürgen

Publication type:

Article

A Perspective on Computational Chemogenomics.

Published in:

Molecular Informatics, 2013, v. 32, n. 11/12, p. 1025, doi. 10.1002/minf.201300034

By:

Bajorath, Jürgen

Publication type:

Article

Iterative Shannon Entropy - a Methodology to Quantify the Information Content of Value Range Dependent Data Distributions. Application to Descriptor and Compound Selectivity Profiling.

Published in:

Molecular Informatics, 2010, v. 29, n. 5, p. 432, doi. 10.1002/minf.201000029

By:

Wassermann, Anne Mai;
Vogt, Martin;
Bajorath, Jürgen

Publication type:

Article