Advancing Cheminformatics-A Theme Issue in Honor of Professor Jürgen Bajorath von Vogt, Martin

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Exploring chemical space — Generative models and their evaluation von Vogt, Martin

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Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation von Geppert, Hanna, Vogt, Martin, Bajorath, Jürgen

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Set-Theoretic Formalism for Treating Ligand-Target Datasets von Maggiora, Gerald, Vogt, Martin

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MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs von Hu, Xiaoying, Hu, Ye, Vogt, Martin, Stumpfe, Dagmar, Bajorath, Jürgen

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Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications von Naveja, Jose J., Vogt, Martin

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Prediction of activity cliffs on the basis of images using convolutional neural networks von Iqbal, Javed, Vogt, Martin, Bajorath, Jürgen

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Assessment of Understanding: Student Teachers’ Preparation, Implementation and Reflection of a Lesson Plan for Science von Juhler, Martin Vogt

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Chemoinformatics: A view of the field and current trends in method development von Vogt, Martin, Bajorath, Jürgen

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Comprehensive Data-Driven Assessment of Non-Kinase Targets of Inhibitors of the Human Kinome von Mobasher, Mona, Vogt, Martin, Xerxa, Elena, Bajorath, Jürgen

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Computational Method for Quantitative Comparison of Activity Landscapes on the Basis of Image Data von Iqbal, Javed, Vogt, Martin, Bajorath, Jurgen

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DeepAC – conditional transformer-based chemical language model for the prediction of activity cliffs formed by bioactive compounds von Chen, Hengwei, Vogt, Martin, Bajorath, Jürgen

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From SAR Diagnostics to Compound Design: Development Chronology of the Compound Optimization Monitor (COMO) Method von Yonchev, Dimitar, Vogt, Martin, Bajorath, Jürgen

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ccbmlib - a Python package for modeling Tanimoto similarity value distributions [version 1; peer review: 2 approved] von Vogt, Martin, Bajorath, Jürgen

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Activity landscape image analysis using convolutional neural networks von Iqbal, Javed, Vogt, Martin, Bajorath, Jürgen

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Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening von Vogt, Martin, Stumpfe, Dagmar, Geppert, Hanna, Bajorath, Jürgen

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Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures von Zhang, Bijun, Vogt, Martin, Maggiora, Gerald M., Bajorath, Jürgen

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Support Vector Machine Classification and Regression Prioritize Different Structural Features for Binary Compound Activity and Potency Value Prediction von Rodríguez-Pérez, Raquel, Vogt, Martin, Bajorath, Jürgen

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Learning functional group chemistry from molecular images leads to accurate prediction of activity cliffs von Iqbal, Javed, Vogt, Martin, Bajorath, Jürgen

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ccbmlib - a Python package for modeling Tanimoto similarity value distributions [version 2; peer review: 2 approved] von Vogt, Martin, Bajorath, Jürgen

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