Works matching AU Bajorath, Jürgen

Results: 205

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

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

Statistical analysis of computational docking of large compound data bases to distinct protein binding sites.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 15, p. 1634, doi. 10.1002/(SICI)1096-987X(19991130)20:15<1634::AID-JCC4>3.0.CO;2-1

By:

Godden, Jeffrey W.;
Stahura, Florence L.;
Bajorath, Jürgen

Publication type:

Article

A Fluorescent-Labeled Phosphono Bisbenzguanidine As an Activity-Based Probe for Matriptase.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 22, p. 5205, doi. 10.1002/chem.201700319

By:

Häußler, Daniela;
Schulz ‐ Fincke, Anna ‐ Christina;
Beckmann, Anna ‐ Madeleine;
Keils, Aline;
Gilberg, Erik;
Mangold, Martin;
Bajorath, Jürgen;
Stirnberg, Marit;
Steinmetzer, Torsten;
Gütschow, Michael

Publication type:

Article

Charting Biologically Relevant Spirocyclic Compound Space.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 3, p. 703, doi. 10.1002/chem.201604714

By:

Müller, Gerhard;
Berkenbosch, Tim;
Benningshof, Jorg C. J.;
Stumpfe, Dagmar;
Bajorath, Jürgen

Publication type:

Article

Back Cover: Phosphono Bisbenzguanidines as Irreversible Dipeptidomimetic Inhibitors and Activity-Based Probes of Matriptase-2 (Chem. Eur. J. 25/2016).

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 25, p. 8704, doi. 10.1002/chem.201601295

By:

Häußler, Daniela;
Mangold, Martin;
Furtmann, Norbert;
Braune, Annett;
Blaut, Michael;
Bajorath, Jürgen;
Stirnberg, Marit;
Gütschow, Michael

Publication type:

Article

Phosphono Bisbenzguanidines as Irreversible Dipeptidomimetic Inhibitors and Activity-Based Probes of Matriptase-2.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 25, p. 8525, doi. 10.1002/chem.201600206

By:

Häußler, Daniela;
Mangold, Martin;
Furtmann, Norbert;
Braune, Annett;
Blaut, Michael;
Bajorath, Jürgen;
Stirnberg, Marit;
Gütschow, Michael

Publication type:

Article

Limiting the Number of Potential Binding Modes by Introducing Symmetry into Ligands: Structure-Based Design of Inhibitors for Trypsin-Like Serine Proteases.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 2, p. 610, doi. 10.1002/chem.201503534

By:

Furtmann, Norbert;
Häußler, Daniela;
Scheidt, Tamara;
Stirnberg, Marit;
Steinmetzer, Torsten;
Bajorath, Jürgen;
Gütschow, Michael

Publication type:

Article

Explainable machine learning predictions of dual-target compounds reveal characteristic structural features.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-01099-4

By:

Feldmann, Christian;
Philipps, Maren;
Bajorath, Jürgen

Publication type:

Article

Feature importance correlation from machine learning indicates functional relationships between proteins and similar compound binding characteristics.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-93771-y

By:

Rodríguez-Pérez, Raquel;
Bajorath, Jürgen

Publication type:

Article

Compound optimization through data set-dependent chemical transformations.

Published in:

2014

By:

de la Vega de León, Antonio;
Bajorath, Jürgen

Publication type:

Abstract

Statistical modeling of value distributions of similarity coefficients in virtual screening and its application to predicting fingerprint search performance.

Published in:

2013

By:

Vogt, Martin;
Bajorath, Jürgen

Publication type:

Conference Paper/Materials

Design of multi-target activity landscapes that capture hierarchical activity cliff distributions.

Published in:

2012

By:

Dimova, Dilyana;
Bajorath, Jürgen

Publication type:

Abstract

Potency-directed similarity searching using support vector machines.

Published in:

2012

By:

Heikamp, Kathrin;
Wassermann, Anne M.;
Bajorath, Jürgen

Publication type:

Abstract

A computational method to facilitate structure-activity relationship transfer.

Published in:

2012

By:

Wassermann, Anne Mai;
Bajorath, Jürgen

Publication type:

Abstract

Systematic extraction of structure-activity relationship information from biological screening data.

Published in:

2010

By:

Wawer, Mathias;
Peltason, L.;
Bajorath, Jürgen

Publication type:

Abstract

Adaptation of formal concept analysis for the systematic exploration of structure-activity and structure-selectivity relationships.

Published in:

2010

By:

Lounkine, Eugen;
Bajorath, Jürgen

Publication type:

Abstract

Quantifying the Tendency of Therapeutic Target Proteins to Bind Promiscuous or Selective Compounds.

Published in:

PLoS ONE, 2015, v. 10, n. 5, p. 1, doi. 10.1371/journal.pone.0126838

By:

Hu, Ye;
Bajorath, Jürgen

Publication type:

Article

Systematic Artifacts in Support Vector Regression-Based Compound Potency Prediction Revealed by Statistical and Activity Landscape Analysis.

Published in:

PLoS ONE, 2015, v. 10, n. 3, p. 1, doi. 10.1371/journal.pone.0119301

By:

Balfer, Jenny;
Bajorath, Jürgen

Publication type:

Article

Systematic identification of activity cliffs with dual‐atom replacements and their rationalization on the basis of single‐atom replacement analogs and X‐ray structures.

Published in:

Chemical Biology & Drug Design, 2022, v. 99, n. 2, p. 308, doi. 10.1111/cbdd.13985

By:

Hu, Huabin;
Bajorath, Jürgen

Publication type:

Article

Identification of 4‐aryl‐1H‐pyrrole[2,3‐b]pyridine derivatives for the development of new B‐Raf inhibitors.

Published in:

Chemical Biology & Drug Design, 2018, v. 92, n. 1, p. 1382, doi. 10.1111/cbdd.13185

By:

Pinzi, Luca;
Anighoro, Andrew;
Bajorath, Jürgen;
Rastelli, Giulio

Publication type:

Article

Mapping of inhibitors and activity data to the human kinome and exploring promiscuity from a ligand and target perspective.

Published in:

2017

By:

Hu, Ye;
Kunimoto, Ryo;
Bajorath, Jürgen

Publication type:

Editorial

Isonicotinohydrazones as inhibitors of alkaline phosphatase and ecto-5′-nucleotidase.

Published in:

Chemical Biology & Drug Design, 2017, v. 89, n. 3, p. 365, doi. 10.1111/cbdd.12861

By:

Channar, Pervaiz Ali;
Shah, Syed Jawad Ali;
Hassan, Sidra;
Nisa, Zaib un;
Lecka, Joanna;
Sévigny, Jean;
Bajorath, Jürgen;
Saeed, Aamer;
Iqbal, Jamshed

Publication type:

Article

Identification of Interaction Hot Spots in Structures of Drug Targets on the Basis of Three-Dimensional Activity Cliff Information.

Published in:

Chemical Biology & Drug Design, 2015, v. 86, n. 6, p. 1458, doi. 10.1111/cbdd.12605

By:

Furtmann, Norbert;
Hu, Ye;
Gütschow, Michael;
Bajorath, Jürgen

Publication type:

Article

Identification of Orthologous Target Pairs with Shared Active Compounds and Comparison of Organism-specific Activity Patterns.

Published in:

Chemical Biology & Drug Design, 2015, v. 86, n. 5, p. 1105, doi. 10.1111/cbdd.12578

By:

Dimova, Dilyana;
Stumpfe, Dagmar;
Bajorath, Jürgen

Publication type:

Article

Syntheses, Cholinesterases Inhibition, and Molecular Docking Studies of Pyrido[2,3- b]pyrazine Derivatives.

Published in:

Chemical Biology & Drug Design, 2015, v. 86, n. 5, p. 1115, doi. 10.1111/cbdd.12579

By:

Hameed, Abdul;
Zehra, Syeda T.;
Shah, Syed J. A.;
Khan, Khalid M.;
Alharthy, Rima D.;
Furtmann, Norbert;
Bajorath, Jürgen;
Tahir, Muhammad N.;
Iqbal, Jamshed

Publication type:

Article

Modeling of Compound Profiling Experiments Using Support Vector Machines.

Published in:

Chemical Biology & Drug Design, 2014, v. 84, n. 1, p. 75, doi. 10.1111/cbdd.12294

By:

Balfer, Jenny;
Heikamp, Kathrin;
Laufer, Stefan;
Bajorath, Jürgen

Publication type:

Article

The Future of Virtual Compound Screening.

Published in:

Chemical Biology & Drug Design, 2013, v. 81, n. 1, p. 33, doi. 10.1111/cbdd.12054

By:

Heikamp, Kathrin;
Bajorath, Jürgen

Publication type:

Article

Computational Chemical Biology: Identification of Small Molecular Probes that Discriminate between Members of Target Protein Families.

Published in:

Chemical Biology & Drug Design, 2012, v. 79, n. 4, p. 369, doi. 10.1111/j.1747-0285.2011.01297.x

By:

Dimova, Dilyana;
Bajorath, Jürgen

Publication type:

Article

Exploring SAR Continuity in the Vicinity of Activity Cliffs.

Published in:

Chemical Biology & Drug Design, 2012, v. 79, n. 1, p. 22, doi. 10.1111/j.1747-0285.2011.01256.x

By:

Namasivayam, Vigneshwaran;
Iyer, Preeti;
Bajorath, Jürgen

Publication type:

Article

Representation of Multi-Target Activity Landscapes Through Target Pair-Based Compound Encoding in Self-Organizing Maps.

Published in:

Chemical Biology & Drug Design, 2011, v. 78, n. 5, p. 778, doi. 10.1111/j.1747-0285.2011.01235.x

By:

Iyer, Preeti;
Bajorath, Jürgen

Publication type:

Article

Comprehensive Analysis of Single- and Multi-Target Activity Cliffs Formed by Currently Available Bioactive Compounds.

Published in:

Chemical Biology & Drug Design, 2011, v. 78, n. 2, p. 224, doi. 10.1111/j.1747-0285.2011.01150.x

By:

Wassermann, Anne M.;
Dimova, Dilyana;
Bajorath, Jürgen

Publication type:

Article

Potency-Directed Similarity Searching Using Support Vector Machines.

Published in:

Chemical Biology & Drug Design, 2011, v. 77, n. 1, p. 30, doi. 10.1111/j.1747-0285.2010.01059.x

By:

Wassermann, Anne M.;
Heikamp, Kathrin;
Bajorath, Jürgen

Publication type:

Article

Computational Methodologies for Compound Database Searching that Utilize Experimental Protein–Ligand Interaction Information.

Published in:

Chemical Biology & Drug Design, 2010, v. 76, n. 3, p. 191, doi. 10.1111/j.1747-0285.2010.01007.x

By:

Lu Tan;
Batista, Jose;
Bajorath, Jürgen

Publication type:

Article

Reduction and Recombination of Fingerprints of Different Design Increase Compound Recall and the Structural Diversity of Hits.

Published in:

Chemical Biology & Drug Design, 2010, v. 75, n. 2, p. 152, doi. 10.1111/j.1747-0285.2009.00930.x

By:

Nisius, Britta;
Bajorath, Jürgen

Publication type:

Article

Three-Dimensional Protein–Ligand Interaction Scaling of Two-Dimensional Fingerprints.

Published in:

Chemical Biology & Drug Design, 2009, v. 74, n. 5, p. 449, doi. 10.1111/j.1747-0285.2009.00890.x

By:

Lu Tan;
Vogt, Martin;
Bajorath, Jürgen

Publication type:

Article

Methods for Computer-Aided Chemical Biology. Part 5: Rationalizing the Selectivity of Cathepsin Inhibitors on the Basis of Molecular Fragments and Topological Feature Distributions.

Published in:

Chemical Biology & Drug Design, 2009, v. 74, n. 2, p. 129, doi. 10.1111/j.1747-0285.2009.00848.x

By:

Ahmed, Hany E. A.;
Bajorath, Jürgen

Publication type:

Article

Utilizing Target–Ligand Interaction Information in Fingerprint Searching for Ligands of Related Targets.

Published in:

Chemical Biology & Drug Design, 2009, v. 74, n. 1, p. 25, doi. 10.1111/j.1747-0285.2009.00829.x

By:

Lu Tan;
Bajorath, Jürgen

Publication type:

Article

Filtering and Counting of Extended Connectivity Fingerprint Features Maximizes Compound Recall and the Structural Diversity of Hits.

Published in:

2009

By:

Ye Hu;
Lounkine, Eugen;
Bajorath, Jürgen

Publication type:

Letter

Methods for Computer-Aided Chemical Biology. Part 4: Selectivity Searching for Ion Channel Ligands and Mapping of Molecular Fragments as Selectivity Markers.

Published in:

Chemical Biology & Drug Design, 2009, v. 73, n. 3, p. 273, doi. 10.1111/j.1747-0285.2009.00784.x

By:

Ahmed, Hany E. A.;
Geppert, Hanna;
Stumpfe, Dagmar;
Lounkine, Eugen;
Bajorath, Jürgen

Publication type:

Article

Combining Cluster Analysis, Feature Selection and Multiple Support Vector Machine Models for the Identification of Human Ether-a-go-go Related Gene Channel Blocking Compounds.

Published in:

Chemical Biology & Drug Design, 2009, v. 73, n. 1, p. 17, doi. 10.1111/j.1747-0285.2008.00747.x

By:

Nisius, Britta;
Göller, Andreas H.;
Bajorath, Jürgen

Publication type:

Article