Combining a Chemical Language Model and the Structure–Activity Relationship Matrix Formalism for Generative Design of Potent Compounds with Core Structure and Substituent Modificat... von Chen, Hengwei, Bajorath, Jürgen

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New Horizons in Drug Discovery - Understanding and Advancing Different Types of Kinase Inhibitors: Seven Years in Kinase Inhibitor Research with Impressive Achievements and New Fut... von Laufer, Stefan, Bajorath, Jürgen

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Explainable Machine Learning for Property Predictions in Compound Optimization von Rodríguez-Pérez, Raquel, Bajorath, Jürgen

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Comprehensive analysis of R-groups in medicinal chemistry von Bajorath, Jürgen

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Anatomy of Potency Predictions Focusing on Structural Analogues with Increasing Potency Differences Including Activity Cliffs von Janela, Tiago, Bajorath, Jürgen

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Systematic assessment of structure-promiscuity relationships between different types of kinase inhibitors von Hu, Huabin, Bajorath, Jürgen

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Docking and scoring in virtual screening for drug discovery: methods and applications von Bajorath, Jürgen, Kitchen, Douglas B, Decornez, Hélène, Furr, John R

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Charting Biologically Relevant Spirocyclic Compound Space von Müller, Gerhard, Berkenbosch, Tim, Benningshof, Jorg C. J., Stumpfe, Dagmar, Bajorath, Jürgen

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Artificial Intelligence in Drug Discovery: Into the Great Wide Open von Bajorath, Jürgen, Kearnes, Steven, Walters, W Patrick, Meanwell, Nicholas A, Georg, Gunda I, Wang, Shaomeng

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Introducing a new category of activity cliffs combining different compound similarity criteria von Hu, Huabin, Bajorath, Jürgen

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Interpretation of Compound Activity Predictions from Complex Machine Learning Models Using Local Approximations and Shapley Values von Rodríguez-Pérez, Raquel, Bajorath, Jürgen

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SAR Matrix Method for Large-Scale Analysis of Compound Structure–Activity Relationships and Exploration of Multitarget Activity Spaces von Hu, Ye, Bajorath, Jürgen

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Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions von Rodríguez-Pérez, Raquel, Bajorath, Jürgen

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Mapping Biological Activities to Different Types of Molecular Scaffolds: Exemplary Application to Protein Kinase Inhibitors von Dimova, Dilyana, Bajorath, Jürgen

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Isomeric Activity Cliffs-A Case Study for Fluorine Substitution of Aminergic G Protein-Coupled Receptor Ligands von Pietruś, Wojciech, Kurczab, Rafał, Warszycki, Dawid, Bojarski, Andrzej J, Bajorath, Jürgen

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Advances in Activity Cliff Research von Dimova, Dilyana, Bajorath, Jürgen

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Chemical space networks: a powerful new paradigm for the description of chemical space von Maggiora, Gerald M., Bajorath, Jürgen

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Analyzing Promiscuity at the Level of Active Compounds and Targets von Bajorath, Jürgen

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Modeling Tanimoto Similarity Value Distributions and Predicting Search Results von Vogt, Martin, Bajorath, Jürgen

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Searching for Coordinated Activity Cliffs Using Particle Swarm Optimization von Namasivayam, Vigneshwaran, Bajorath, Jürgen

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