Jürgen Bajorath

220 papers Misc 1Journal 218

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Context-dependent similarity analysis of analogue series for structure-activity relationship transfer based on a concept from natural language processing. J. Cheminformatics Atsushi Yoshimori, Jürgen Bajorath
2025	J	`jnl`	Context-dependent similarity searching for small molecular fragments. J. Cheminformatics Atsushi Yoshimori, Jürgen Bajorath
2025	J	`jnl`	Contrastive explanations for machine learning predictions in chemistry. J. Cheminformatics Alec Lamens, Jürgen Bajorath
2025	J	`jnl`	Rationalizing Predictions of Isoform-Selective Phosphoinositide 3-Kinase Inhibitors Using MolAnchor Analysis. J. Chem. Inf. Model. Alec Lamens, Jürgen Bajorath
2025	J	`jnl`	Unraveling learning characteristics of transformer models for molecular design. Patterns Jannik Philipp Roth, Jürgen Bajorath
2024	J	`jnl`	Combining a Chemical Language Model and the Structure-Activity Relationship Matrix Formalism for Generative Design of Potent Compounds with Core Structure and Substituent Modifications. J. Chem. Inf. Model. Hengwei Chen, Jürgen Bajorath
2024	J	`jnl`	Generative design of compounds with desired potency from target protein sequences using a multimodal biochemical language model. J. Cheminformatics Hengwei Chen, Jürgen Bajorath
2024	J	`jnl`	Influence of Data Curation and Confidence Levels on Compound Predictions Using Machine Learning Models. J. Chem. Inf. Model. Elena Xerxa, Martin Vogt, Jürgen Bajorath
2024	J	`jnl`	Milestones in chemoinformatics: global view of the field. J. Cheminformatics Jürgen Bajorath
2023	J	`jnl`	Anatomy of Potency Predictions Focusing on Structural Analogues with Increasing Potency Differences Including Activity Cliffs. J. Chem. Inf. Model. Tiago Janela, Jürgen Bajorath
2023	J	`jnl`	CIRCE: Web-Based Platform for the Prediction of Cannabinoid Receptor Ligands Using Explainable Machine Learning. J. Chem. Inf. Model. Nicola Gambacorta, Fulvio Ciriaco, Nicola Amoroso, Cosimo Damiano Altomare, Jürgen Bajorath, Orazio Nicolotti
2023	J	`jnl`	DeepCubist: Molecular Generator for Designing Peptidomimetics based on Complex three-dimensional scaffolds. J. Comput. Aided Mol. Des. Kohei Umedera, Atsushi Yoshimori, Hengwei Chen, Hiroyuki Kouji, Hiroyuki Nakamura, Jürgen Bajorath
2023	J	`jnl`	Large-scale prediction of activity cliffs using machine and deep learning methods of increasing complexity. J. Cheminformatics Shunsuke Tamura, Tomoyuki Miyao, Jürgen Bajorath
2023	J	`jnl`	Learning characteristics of graph neural networks predicting protein-ligand affinities. Nat. Mac. Intell. Andrea Mastropietro, Giuseppe Pasculli, Jürgen Bajorath
2022	J	`jnl`	Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds. J. Cheminformatics Jürgen Bajorath, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Eli Fernández-de Gortari, Johann Gasteiger, Edgar López-López, Gerald M. Maggiora, José L. Medina-Franco, Oscar Méndez-Lucio, Jordi Mestres, Ramón Alain Miranda-Quintana, Tudor I. Oprea, Fabien Plisson, Fernando D. Prieto-Martínez, Raquel Rodríguez-Pérez, Paola Rondón-Villarreal, Fernanda I. Saldívar-González, Norberto Sánchez-Cruz, Marilia Valli
2022	J	`jnl`	Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator. J. Comput. Aided Mol. Des. Veerabahu Shanmugasundaram, Jürgen Bajorath, Ralph E. Christoffersen, James D. Petke, W. Jeffrey Howe, Mark A. Johnson, Dimitris K. Agrafiotis, Pil Lee, Leslie A. Kuhn, Jay T. Goodwin, M. Katharine Holloway, Thompson N. Doman, W. Patrick Walters, Suzanne K. Schreyer, José L. Medina-Franco, Karina Martínez-Mayorga, Linda L. Restifo
2022	J	`jnl`	Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery. J. Comput. Aided Mol. Des. Raquel Rodríguez-Pérez, Jürgen Bajorath
2022	J	`jnl`	Fine-tuning of a generative neural network for designing multi-target compounds. J. Comput. Aided Mol. Des. Thomas Blaschke, Jürgen Bajorath
2022	J	`jnl`	Simple nearest-neighbour analysis meets the accuracy of compound potency predictions using complex machine learning models. Nat. Mac. Intell. Tiago Janela, Jürgen Bajorath
2021	J	`jnl`	Adapting the DeepSARM approach for dual-target ligand design. J. Comput. Aided Mol. Des. Atsushi Yoshimori, Huabin Hu, Jürgen Bajorath
2021	J	`jnl`	Evaluation of multi-target deep neural network models for compound potency prediction under increasingly challenging test conditions. J. Comput. Aided Mol. Des. Raquel Rodríguez-Pérez, Jürgen Bajorath
2021	J	`jnl`	Informatics for Chemistry, Biology, and Biomedical Sciences. J. Chem. Inf. Model. Edgar López-López, Jürgen Bajorath, José L. Medina-Franco
2021	J	`jnl`	Prediction of activity cliffs on the basis of images using convolutional neural networks. J. Comput. Aided Mol. Des. Javed Iqbal, Martin Vogt, Jürgen Bajorath
2021	J	`jnl`	Rationality over fashion and hype in drug design. F1000Research José L. Medina-Franco, Karina Martínez-Mayorga, Eli Fernández-de Gortari, Johannes Kirchmair, Jürgen Bajorath
2020	J	`jnl`	Activity landscape image analysis using convolutional neural networks. J. Cheminformatics Javed Iqbal, Martin Vogt, Jürgen Bajorath
2020	J	`jnl`	Advances in exploring activity cliffs. J. Comput. Aided Mol. Des. Dagmar Stumpfe, Huabin Hu, Jürgen Bajorath
2020	J	`jnl`	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. J. Cheminformatics Raquel Rodríguez-Pérez, Filip Miljkovic, Jürgen Bajorath
2020	J	`jnl`	Current Trends, Overlooked Issues, and Unmet Challenges in Virtual Screening. J. Chem. Inf. Model. Dagmar Stumpfe, Jürgen Bajorath
2020	J	`jnl`	Data structures for computational compound promiscuity analysis and exemplary applications to inhibitors of the human kinome. J. Comput. Aided Mol. Des. Filip Miljkovic, Jürgen Bajorath
2020	J	`jnl`	DeepCOMO: from structure-activity relationship diagnostics to generative molecular design using the compound optimization monitor methodology. J. Comput. Aided Mol. Des. Dimitar G. Yonchev, Jürgen Bajorath
2020	J	`jnl`	From Qualitative to Quantitative Analysis of Activity and Property Landscapes. J. Chem. Inf. Model. Gerald M. Maggiora, José L. Medina-Franco, Javed Iqbal, Martin Vogt, Jürgen Bajorath
2020	J	`jnl`	Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions. J. Comput. Aided Mol. Des. Raquel Rodríguez-Pérez, Jürgen Bajorath
2020	J	`jnl`	Simplified activity cliff network representations with high interpretability and immediate access to SAR information. J. Comput. Aided Mol. Des. Huabin Hu, Jürgen Bajorath
2020	J	`jnl`	ccbmlib - a Python package for modeling Tanimoto similarity value distributions. F1000Research Martin Vogt, Jürgen Bajorath
2019	J	`jnl`	A general approach for retrosynthetic molecular core analysis. J. Cheminformatics J. Jesús Naveja, B. Angélica Pilón-Jiménez, Jürgen Bajorath, José L. Medina-Franco
2019	J	`jnl`	Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability. J. Cheminformatics Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Hongming Chen, Ola Engkvist
2019	J	`jnl`	Evaluation of different virtual screening strategies on the basis of compound sets with characteristic core distributions and dissimilarity relationships. J. Comput. Aided Mol. Des. Tomoyuki Miyao, Swarit Jasial, Jürgen Bajorath, Kimito Funatsu
2019	J	`jnl`	Exploration of Target Synergy in Cancer Treatment by Cell-Based Screening Assay and Network Propagation Analysis. J. Chem. Inf. Model. J. Jesús Naveja, Dagmar Stumpfe, José L. Medina-Franco, Jürgen Bajorath
2019	J	`jnl`	Exploring Alternative Strategies for the Identification of Potent Compounds Using Support Vector Machine and Regression Modeling. J. Chem. Inf. Model. Tomoyuki Miyao, Kimito Funatsu, Jürgen Bajorath
2019	J	`jnl`	Method for Systematic Analogue Search Using the Mega SAR Matrix Database. J. Chem. Inf. Model. Atsushi Yoshimori, Yuichi Horita, Toru Tanoue, Jürgen Bajorath
2019	J	`jnl`	Repositioning the Chemical Information Science Gateway. F1000Research Jürgen Bajorath
2019	J	`jnl`	Systematic computational identification of promiscuity cliff pathways formed by inhibitors of the human kinome. J. Comput. Aided Mol. Des. Filip Miljkovic, Martin Vogt, Jürgen Bajorath
2019	J	`jnl`	Three-Dimensional Activity Landscape Models of Different Design and Their Application to Compound Mapping and Potency Prediction. J. Chem. Inf. Model. Tomoyuki Miyao, Kimito Funatsu, Jürgen Bajorath
2019	J	`jnl`	Virtual Screening with Generative Topographic Maps: How Many Maps Are Required? J. Chem. Inf. Model. Iuri Casciuc, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Jürgen Bajorath, Alexandre Varnek
2018	J	`jnl`	Design of a tripartite network for the prediction of drug targets. J. Comput. Aided Mol. Des. Ryo Kunimoto, Jürgen Bajorath
2018	J	`jnl`	Exploring ensembles of bioactive or virtual analogs of X-ray ligands for shape similarity searching. J. Comput. Aided Mol. Des. Tomoyuki Miyao, Jürgen Bajorath
2017	J	`jnl`	Application of generative autoencoder in de novo molecular design. CoRR Thomas Blaschke, Marcus Olivecrona, Ola Engkvist, Jürgen Bajorath, Hongming Chen
2017	J	`jnl`	Expanding the chemical information science gateway. F1000Research Jürgen Bajorath
2017	J	`jnl`	Exploring differential evolution for inverse QSAR analysis. F1000Research Tomoyuki Miyao, Kimito Funatsu, Jürgen Bajorath
2017	J	`jnl`	Exploring sets of molecules from patents and relationships to other active compounds in chemical space networks. J. Comput. Aided Mol. Des. Ryo Kunimoto, Jürgen Bajorath
2017	J	`jnl`	From bird's eye views to molecular communities: two-layered visualization of structure-activity relationships in large compound data sets. J. Comput. Aided Mol. Des. Shilva Kayastha, Ryo Kunimoto, Dragos Horvath, Alexandre Varnek, Jürgen Bajorath
2017	J	`jnl`	Influence of Varying Training Set Composition and Size on Support Vector Machine-Based Prediction of Active Compounds. J. Chem. Inf. Model. Raquel Rodríguez-Pérez, Martin Vogt, Jürgen Bajorath
2017	J	`jnl`	Is scaffold hopping a reliable indicator for the ability of computational methods to identify structurally diverse active compounds? J. Comput. Aided Mol. Des. Dilyana Dimova, Jürgen Bajorath
2017	J	`jnl`	Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps. J. Chem. Inf. Model. Shilva Kayastha, Dragos Horvath, Erik Gilberg, Michael Gütschow, Jürgen Bajorath, Alexandre Varnek
2016	J	`jnl`	Activity-relevant similarity values for fingerprints and implications for similarity searching. F1000Research Swarit Jasial, Ye Hu, Martin Vogt, Jürgen Bajorath
2016	J	`jnl`	Analyzing compound activity records and promiscuity degrees in light of publication statistics. F1000Research Ye Hu, Jürgen Bajorath
2016	J	`jnl`	Assessing the Growth of Bioactive Compounds and Scaffolds over Time: Implications for Lead Discovery and Scaffold Hopping. J. Chem. Inf. Model. Swarit Jasial, Ye Hu, Jürgen Bajorath
2016	J	`jnl`	Binding mode similarity measures for ranking of docking poses: a case study on the adenosine A2A receptor. J. Comput. Aided Mol. Des. Andrew Anighoro, Jürgen Bajorath
2016	J	`jnl`	Design of chemical space networks incorporating compound distance relationships. F1000Research Antonio de la Vega de León, Jürgen Bajorath
2016	J	`jnl`	Design of chemical space networks on the basis of Tversky similarity. J. Comput. Aided Mol. Des. Mengjun Wu, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
2016	J	`jnl`	Lessons learned from the design of chemical space networks and opportunities for new applications. J. Comput. Aided Mol. Des. Martin Vogt, Dagmar Stumpfe, Gerald M. Maggiora, Jürgen Bajorath
2016	J	`jnl`	Maximum common substructure-based Tversky index: an asymmetric hybrid similarity measure. J. Comput. Aided Mol. Des. Ryo Kunimoto, Martin Vogt, Jürgen Bajorath
2016	J	`jnl`	Predicting bioactive conformations and binding modes of macrocycles. J. Comput. Aided Mol. Des. Andrew Anighoro, Antonio de la Vega de León, Jürgen Bajorath
2016	J	`jnl`	Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression. J. Chem. Inf. Model. Dragos Horvath, Gilles Marcou, Alexandre Varnek, Shilva Kayastha, Antonio de la Vega de León, Jürgen Bajorath
2016	J	`jnl`	Three-Dimensional Similarity in Molecular Docking: Prioritizing Ligand Poses on the Basis of Experimental Binding Modes. J. Chem. Inf. Model. Andrew Anighoro, Jürgen Bajorath
2015	J	`jnl`	AnalogExplorer2 - Stereochemistry sensitive graphical analysis of large analog series. F1000Research Ye Hu, Bijun Zhang, Martin Vogt, Jürgen Bajorath
2015	J	`jnl`	Comparison of bioactive chemical space networks generated using substructure- and fingerprint-based measures of molecular similarity. J. Comput. Aided Mol. Des. Bijun Zhang, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
2015	J	`jnl`	Comprehensive knowledge base of two- and three-dimensional activity cliffs for medicinal and computational chemistry. F1000Research Ye Hu, Norbert Furtmann, Dagmar Stumpfe, Jürgen Bajorath
2015	J	`jnl`	Computational Polypharmacology Analysis of the Heat Shock Protein 90 Interactome. J. Chem. Inf. Model. Andrew Anighoro, Dagmar Stumpfe, Kathrin Heikamp, Kristin Beebe, Leonard M. Neckers, Jürgen Bajorath, Giulio Rastelli
2015	J	`jnl`	Design and characterization of chemical space networks for different compound data sets. J. Comput. Aided Mol. Des. Magdalena Zwierzyna, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
2015	J	`jnl`	Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures. J. Comput. Aided Mol. Des. Bijun Zhang, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
2015	J	`jnl`	Erratum to: Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures. J. Comput. Aided Mol. Des. Bijun Zhang, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
2015	J	`jnl`	Follow-up: Prospective compound design using the 'SAR Matrix' method and matrix-derived conditional probabilities of activity. F1000Research Disha Gupta-Ostermann, Yoichiro Hirose, Takenao Odagami, Hiroyuki Kouji, Jürgen Bajorath
2015	J	`jnl`	Introducing the 'active search' method for iterative virtual screening. J. Comput. Aided Mol. Des. Roman Garnett, Thomas Gärtner, Martin Vogt, Jürgen Bajorath
2015	J	`jnl`	Visualization and Interpretation of Support Vector Machine Activity Predictions. J. Chem. Inf. Model. Jenny Balfer, Jürgen Bajorath
2015	J	`jnl`	Visualization of multi-property landscapes for compound selection and optimization. J. Comput. Aided Mol. Des. Antonio de la Vega de León, Shilva Kayastha, Dilyana Dimova, Thomas Schultz, Jürgen Bajorath
2014	J	`jnl`	Chemical space networks: a powerful new paradigm for the description of chemical space. J. Comput. Aided Mol. Des. Gerald M. Maggiora, Jürgen Bajorath
2014	J	`jnl`	Composition and Topology of Activity Cliff Clusters Formed by Bioactive Compounds. J. Chem. Inf. Model. Dagmar Stumpfe, Dilyana Dimova, Jürgen Bajorath
2014	J	`jnl`	Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer. F1000Research Ye Hu, Jürgen Bajorath
2014	J	`jnl`	Compound optimization through data set-dependent chemical transformations. J. Cheminformatics Antonio de la Vega de León, Jürgen Bajorath
2014	J	`jnl`	Design of an activity landscape view taking compound-based feature probabilities into account. J. Comput. Aided Mol. Des. Bijun Zhang, Martin Vogt, Jürgen Bajorath
2014	J	`jnl`	Evaluation of molecular model-based discovery of ecto-5'-nucleotidase inhibitors on the basis of X-ray structures. J. Cheminformatics Norbert Furtmann, Jürgen Bajorath
2014	J	`jnl`	Influence of Search Parameters and Criteria on Compound Selection, Promiscuity, and Pan Assay Interference Characteristics. J. Chem. Inf. Model. Ye Hu, Jürgen Bajorath
2014	J	`jnl`	Introduction of a Methodology for Visualization and Graphical Interpretation of Bayesian Classification Models. J. Chem. Inf. Model. Jenny Balfer, Jürgen Bajorath
2014	J	`jnl`	Large-Scale Assessment of Activity Landscape Feature Probabilities of Bioactive Compounds. J. Chem. Inf. Model. Shilva Kayastha, Dilyana Dimova, Preeti Iyer, Martin Vogt, Jürgen Bajorath
2014	J	`jnl`	Neighborhood-Based Prediction of Novel Active Compounds from SAR Matrices. J. Chem. Inf. Model. Disha Gupta-Ostermann, Veerabahu Shanmugasundaram, Jürgen Bajorath
2014	J	`jnl`	Prediction of Compound Potency Changes in Matched Molecular Pairs Using Support Vector Regression. J. Chem. Inf. Model. Antonio de la Vega de León, Jürgen Bajorath
2014	J	`jnl`	Prediction of Compounds in Different Local Structure-Activity Relationship Environments Using Emerging Chemical Patterns. J. Chem. Inf. Model. Vigneshwaran Namasivayam, Disha Gupta-Ostermann, Jenny Balfer, Kathrin Heikamp, Jürgen Bajorath
2013	J	`jnl`	Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account. J. Comput. Aided Mol. Des. Ye Hu, Gerald M. Maggiora, Jürgen Bajorath
2013	J	`jnl`	Classification of Compounds with Distinct or Overlapping Multi-Target Activities and Diverse Molecular Mechanisms Using Emerging Chemical Patterns. J. Chem. Inf. Model. Vigneshwaran Namasivayam, Ye Hu, Jenny Balfer, Jürgen Bajorath
2013	J	`jnl`	Comparison of Confirmed Inactive and Randomly Selected Compounds as Negative Training Examples in Support Vector Machine-Based Virtual Screening. J. Chem. Inf. Model. Kathrin Heikamp, Jürgen Bajorath
2013	J	`jnl`	Compound Optimization through Data Set-Dependent Chemical Transformations. J. Chem. Inf. Model. Antonio de la Vega de León, Jürgen Bajorath
2013	J	`jnl`	Compound Pathway Model To Capture SAR Progression: Comparison of Activity Cliff-Dependent and -Independent Pathways. J. Chem. Inf. Model. Dagmar Stumpfe, Dilyana Dimova, Kathrin Heikamp, Jürgen Bajorath
2013	J	`jnl`	Conditional Probabilities of Activity Landscape Features for Individual Compounds. J. Chem. Inf. Model. Martin Vogt, Preeti Iyer, Gerald M. Maggiora, Jürgen Bajorath
2013	—	`ch.`	Emerging Chemical Patterns - Theory and Applications. Contrast Data Mining Jens Auer, Martin Vogt, Jürgen Bajorath
2013	J	`jnl`	Introduction of Target Cliffs as a Concept To Identify and Describe Complex Molecular Selectivity Patterns. J. Chem. Inf. Model. Ye Hu, Jürgen Bajorath
2013	J	`jnl`	Predicting Potent Compounds via Model-Based Global Optimization. J. Chem. Inf. Model. Mohsen Ahmadi, Martin Vogt, Preeti Iyer, Jürgen Bajorath, Holger Fröhlich
2013	J	`jnl`	Prediction of Compounds with Closely Related Activity Profiles Using Weighted Support Vector Machine Linear Combinations. J. Chem. Inf. Model. Kathrin Heikamp, Jürgen Bajorath
2013	J	`jnl`	Prediction of Individual Compounds Forming Activity Cliffs Using Emerging Chemical Patterns. J. Chem. Inf. Model. Vigneshwaran Namasivayam, Preeti Iyer, Jürgen Bajorath
2013	J	`jnl`	Quantifying the Fingerprint Descriptor Dependence of Structure-Activity Relationship Information on a Large Scale. J. Chem. Inf. Model. Dilyana Dimova, Dagmar Stumpfe, Jürgen Bajorath
2013	J	`jnl`	SAR Transfer across Different Targets. J. Chem. Inf. Model. Bijun Zhang, Ye Hu, Jürgen Bajorath
2013	J	`jnl`	Searching for Closely Related Ligands with Different Mechanisms of Action Using Machine Learning and Mapping Algorithms. J. Chem. Inf. Model. Jenny Balfer, Martin Vogt, Jürgen Bajorath
2013	J	`jnl`	Similarity Searching for Potent Compounds Using Feature Selection. J. Chem. Inf. Model. Martin Vogt, Jürgen Bajorath
2013	J	`jnl`	Statistical modeling of value distributions of similarity coefficients in virtual screening and its application to predicting fingerprint search performance. J. Cheminformatics Martin Vogt, Jürgen Bajorath
2013	J	`jnl`	Systematic Identification of Scaffolds Representing Compounds Active against Individual Targets and Single or Multiple Target Families. J. Chem. Inf. Model. Ye Hu, Jürgen Bajorath
2013	J	`jnl`	Systematic mining of analog series with related core structures in multi-target activity space. J. Comput. Aided Mol. Des. Disha Gupta-Ostermann, Ye Hu, Jürgen Bajorath
2012	J	`jnl`	A computational method to facilitate structure-activity relationship transfer. J. Cheminformatics Anne Mai Wassermann, Jürgen Bajorath
2012	J	`jnl`	Computational chemistry in pharmaceutical research: at the crossroads. J. Comput. Aided Mol. Des. Jürgen Bajorath
2012	J	`jnl`	Design of a Three-Dimensional Multitarget Activity Landscape. J. Chem. Inf. Model. Antonio de la Vega de León, Jürgen Bajorath
2012	J	`jnl`	Design of multi-target activity landscapes that capture hierarchical activity cliff distributions. J. Cheminformatics Dilyana Dimova, Jürgen Bajorath
2012	J	`jnl`	Exploration of 3D Activity Cliffs on the Basis of Compound Binding Modes and Comparison of 2D and 3D Cliffs. J. Chem. Inf. Model. Ye Hu, Jürgen Bajorath
2012	J	`jnl`	Extending the Activity Cliff Concept: Structural Categorization of Activity Cliffs and Systematic Identification of Different Types of Cliffs in the ChEMBL Database. J. Chem. Inf. Model. Ye Hu, Jürgen Bajorath
2012	J	`jnl`	Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications. F1000Research Ye Hu, Jürgen Bajorath
2012	J	`jnl`	Frequency of Occurrence and Potency Range Distribution of Activity Cliffs in Bioactive Compounds. J. Chem. Inf. Model. Dagmar Stumpfe, Jürgen Bajorath
2012	J	`jnl`	Graph Mining for SAR Transfer Series. J. Chem. Inf. Model. Disha Gupta-Ostermann, Mathias Wawer, Anne Mai Wassermann, Jürgen Bajorath
2012	J	`jnl`	Growth of Ligand-Target Interaction Data in ChEMBL Is Associated with Increasing and Activity Measurement-Dependent Compound Promiscuity. J. Chem. Inf. Model. Ye Hu, Jürgen Bajorath
2012	J	`jnl`	Identification of Multitarget Activity Ridges in High-Dimensional Bioactivity Spaces. J. Chem. Inf. Model. Disha Gupta-Ostermann, Jürgen Bajorath
2012	J	`jnl`	MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs. J. Chem. Inf. Model. Xiaoying Hu, Ye Hu, Martin Vogt, Dagmar Stumpfe, Jürgen Bajorath
2012	J	`jnl`	Multiobjective Particle Swarm Optimization: Automated Identification of Structure-Activity Relationship-Informative Compounds with Favorable Physicochemical Property Distributions. J. Chem. Inf. Model. Vigneshwaran Namasivayam, Jürgen Bajorath
2012	J	`jnl`	Navigating High-Dimensional Activity Landscapes: Design and Application of the Ligand-Target Differentiation Map. J. Chem. Inf. Model. Preeti Iyer, Dilyana Dimova, Martin Vogt, Jürgen Bajorath
2012	J	`jnl`	Potency-directed similarity searching using support vector machines. J. Cheminformatics Kathrin Heikamp, Anne Mai Wassermann, Jürgen Bajorath
2012	J	`jnl`	Prediction of Activity Cliffs Using Support Vector Machines. J. Chem. Inf. Model. Kathrin Heikamp, Xiaoying Hu, Aixia Yan, Jürgen Bajorath
2012	J	`jnl`	SAR Matrices: Automated Extraction of Information-Rich SAR Tables from Large Compound Data Sets. J. Chem. Inf. Model. Anne Mai Wassermann, Peter Haebel, Nils Weskamp, Jürgen Bajorath
2012	J	`jnl`	Searching for Coordinated Activity Cliffs Using Particle Swarm Optimization. J. Chem. Inf. Model. Vigneshwaran Namasivayam, Jürgen Bajorath
2012	J	`jnl`	Systematic Assessment of Compound Series with SAR Transfer Potential. J. Chem. Inf. Model. Bijun Zhang, Anne Mai Wassermann, Martin Vogt, Jürgen Bajorath
2012	J	`jnl`	Systematic Identification and Classification of Three-Dimensional Activity Cliffs. J. Chem. Inf. Model. Ye Hu, Norbert Furtmann, Michael Gütschow, Jürgen Bajorath
2012	J	`jnl`	Systematic assessment of scaffold distances in ChEMBL: prioritization of compound data sets for scaffold hopping analysis in virtual screening. J. Comput. Aided Mol. Des. Ruifang Li, Jürgen Bajorath
2011	J	`jnl`	A Data Mining Method To Facilitate SAR Transfer. J. Chem. Inf. Model. Anne Mai Wassermann, Jürgen Bajorath
2011	J	`jnl`	Assessing the Confidence Level of Public Domain Compound Activity Data and the Impact of Alternative Potency Measurements on SAR Analysis. J. Chem. Inf. Model. Dagmar Stumpfe, Jürgen Bajorath
2011	J	`jnl`	Combining Horizontal and Vertical Substructure Relationships in Scaffold Hierarchies for Activity Prediction. J. Chem. Inf. Model. Ye Hu, Jürgen Bajorath
2011	J	`jnl`	Correction to Identification of Descriptors Capturing Compound Class-Specific Features by Mutual Information Analysis. J. Chem. Inf. Model. Anne Mai Wassermann, Britta Nisius, Martin Vogt, Jürgen Bajorath
2011	J	`jnl`	Design of Multitarget Activity Landscapes That Capture Hierarchical Activity Cliff Distributions. J. Chem. Inf. Model. Dilyana Dimova, Mathias Wawer, Anne Mai Wassermann, Jürgen Bajorath
2011	J	`jnl`	Development of a Method To Consistently Quantify the Structural Distance between Scaffolds and To Assess Scaffold Hopping Potential. J. Chem. Inf. Model. Ruifang Li, Dagmar Stumpfe, Martin Vogt, Hanna Geppert, Jürgen Bajorath
2011	J	`jnl`	Extraction of Discontinuous Structure-Activity Relationships from Compound Data Sets through Particle Swarm Optimization. J. Chem. Inf. Model. Vigneshwaran Namasivayam, Preeti Iyer, Jürgen Bajorath
2011	J	`jnl`	From Activity Cliffs to Activity Ridges: Informative Data Structures for SAR Analysis. J. Chem. Inf. Model. Martin Vogt, Yun Huang, Jürgen Bajorath
2011	J	`jnl`	How Do 2D Fingerprints Detect Structurally Diverse Active Compounds? Revealing Compound Subset-Specific Fingerprint Features through Systematic Selection. J. Chem. Inf. Model. Kathrin Heikamp, Jürgen Bajorath
2011	J	`jnl`	Introduction of the Conditional Correlated Bernoulli Model of Similarity Value Distributions and its Application to the Prospective Prediction of Fingerprint Search Performance. J. Chem. Inf. Model. Martin Vogt, Jürgen Bajorath
2011	J	`jnl`	Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets. J. Chem. Inf. Model. Kathrin Heikamp, Jürgen Bajorath
2011	J	`jnl`	Lessons Learned from Molecular Scaffold Analysis. J. Chem. Inf. Model. Ye Hu, Dagmar Stumpfe, Jürgen Bajorath
2011	J	`jnl`	Molecular Mechanism-Based Network-like Similarity Graphs Reveal Relationships between Different Types of Receptor Ligands and Structural Changes that Determine Agonistic, Inverse-Agonistic, and Antagonistic Effects. J. Chem. Inf. Model. Preeti Iyer, Dagmar Stumpfe, Jürgen Bajorath
2011	J	`jnl`	REPROVIS-DB: A Benchmark System for Ligand-Based Virtual Screening Derived from Reproducible Prospective Applications. J. Chem. Inf. Model. Peter Ripphausen, Anne Mai Wassermann, Jürgen Bajorath
2011	J	`jnl`	Rationalizing the Role of SAR Tolerance for Ligand-Based Virtual Screening. J. Chem. Inf. Model. Peter Ripphausen, Britta Nisius, Mathias Wawer, Jürgen Bajorath
2011	J	`jnl`	SAR Monitoring of Evolving Compound Data Sets Using Activity Landscapes. J. Chem. Inf. Model. Preeti Iyer, Ye Hu, Jürgen Bajorath
2011	J	`jnl`	SAR Monitoring of Evolving Compound Data Sets Using Activity Landscapes. J. Chem. Inf. Model. Preeti Iyer, Ye Hu, Jürgen Bajorath
2011	J	`jnl`	Target Family-Directed Exploration of Scaffolds with Different SAR Profiles. J. Chem. Inf. Model. Ye Hu, Jürgen Bajorath
2010	J	`jnl`	Adaptation of formal concept analysis for the systematic exploration of structure-activity and structure-selectivity relationships. J. Cheminformatics Eugen Lounkine, Jürgen Bajorath
2010	J	`jnl`	Application of Information - Theoretic Concepts in Chemoinformatics. Inf. Martin Vogt, Anne Mai Wassermann, Jürgen Bajorath
2010	J	`jnl`	Atom-Centered Interacting Fragments and Similarity Search Applications. J. Chem. Inf. Model. José Batista, Lu Tan, Jürgen Bajorath
2010	J	`jnl`	Chemical Substitutions That Introduce Activity Cliffs Across Different Compound Classes and Biological Targets. J. Chem. Inf. Model. Anne Mai Wassermann, Jürgen Bajorath
2010	J	`jnl`	Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation. J. Chem. Inf. Model. Hanna Geppert, Martin Vogt, Jürgen Bajorath
2010	J	`jnl`	Design and Evaluation of Bonded Atom Pair Descriptors. J. Chem. Inf. Model. Hany E. A. Ahmed, Martin Vogt, Jürgen Bajorath
2010	J	`jnl`	Identification of Descriptors Capturing Compound Class-Specific Features by Mutual Information Analysis. J. Chem. Inf. Model. Anne Mai Wassermann, Britta Nisius, Martin Vogt, Jürgen Bajorath
2010	J	`jnl`	Molecular Scaffolds with High Propensity to Form Multi-Target Activity Cliffs. J. Chem. Inf. Model. Ye Hu, Jürgen Bajorath
2010	J	`jnl`	Polypharmacology Directed Compound Data Mining: Identification of Promiscuous Chemotypes with Different Activity Profiles and Comparison to Approved Drugs. J. Chem. Inf. Model. Ye Hu, Jürgen Bajorath
2010	J	`jnl`	Rationalization of the Performance and Target Dependence of Similarity Searching Incorporating Protein-Ligand Interaction Information. J. Chem. Inf. Model. Lu Tan, José Batista, Jürgen Bajorath
2010	J	`jnl`	Rationalizing Three-Dimensional Activity Landscapes and the Influence of Molecular Representations on Landscape Topology and the Formation of Activity Cliffs. J. Chem. Inf. Model. Lisa Peltason, Preeti Iyer, Jürgen Bajorath
2010	J	`jnl`	SARANEA: A Freely Available Program To Mine Structure-Activity and Structure-Selectivity Relationship Information in Compound Data Sets. J. Chem. Inf. Model. Eugen Lounkine, Mathias Wawer, Anne Mai Wassermann, Jürgen Bajorath
2010	J	`jnl`	Similarity-Potency Trees: A Method to Search for SAR Information in Compound Data Sets and Derive SAR Rules. J. Chem. Inf. Model. Mathias Wawer, Jürgen Bajorath
2010	J	`jnl`	Systematic extraction of structure-activity relationship information from biological screening data. J. Cheminformatics Mathias Wawer, Lisa Peltason, Jürgen Bajorath
2009	J	`jnl`	Development of a Compound Class-Directed Similarity Coefficient That Accounts for Molecular Complexity Effects in Fingerprint Searching. J. Chem. Inf. Model. Yuan Wang, Jürgen Bajorath
2009	J	`jnl`	Development of a Fingerprint Reduction Approach for Bayesian Similarity Searching Based on Kullback-Leibler Divergence Analysis. J. Chem. Inf. Model. Britta Nisius, Martin Vogt, Jürgen Bajorath
2009	J	`jnl`	Ligand Prediction for Orphan Targets Using Support Vector Machines and Various Target-Ligand Kernels Is Dominated by Nearest Neighbor Effects. J. Chem. Inf. Model. Anne Mai Wassermann, Hanna Geppert, Jürgen Bajorath
2009	J	`jnl`	Ligand Prediction from Protein Sequence and Small Molecule Information Using Support Vector Machines and Fingerprint Descriptors. J. Chem. Inf. Model. Hanna Geppert, Jens Humrich, Dagmar Stumpfe, Thomas Gärtner, Jürgen Bajorath
2009	J	`jnl`	Molecular Formal Concept Analysis for Compound Selectivity Profiling in Biologically Annotated Databases. J. Chem. Inf. Model. Eugen Lounkine, Dagmar Stumpfe, Jürgen Bajorath
2009	J	`jnl`	Predicting the similarity search performance of fingerprints and their combination with molecular property descriptors using probabilistic and information theoretic modeling. Stat. Anal. Data Min. Martin Vogt, Britta Nisius, Jürgen Bajorath
2009	J	`jnl`	Relevance of Feature Combinations for Similarity Searching Using General or Activity Class-Directed Molecular Fingerprints. J. Chem. Inf. Model. Eugen Lounkine, Ye Hu, José Batista, Jürgen Bajorath
2009	J	`jnl`	Searching for Target-Selective Compounds Using Different Combinations of Multiclass Support Vector Machine Ranking Methods, Kernel Functions, and Fingerprint Descriptors. J. Chem. Inf. Model. Anne Mai Wassermann, Hanna Geppert, Jürgen Bajorath
2009	J	`jnl`	Shannon Entropy-Based Fingerprint Similarity Search Strategy. J. Chem. Inf. Model. Yuan Wang, Hanna Geppert, Jürgen Bajorath
2009	J	`jnl`	Structural Interpretation of Activity Cliffs Revealed by Systematic Analysis of Structure-Activity Relationships in Analog Series. J. Chem. Inf. Model. Mihiret Tekeste Sisay, Lisa Peltason, Jürgen Bajorath
2009	J	`jnl`	Topological Fragment Index for the Analysis of Molecular Substructures and Their Topological Environment in Active Compounds. J. Chem. Inf. Model. Eugen Lounkine, Jürgen Bajorath
2008	J	`jnl`	Balancing the Influence of Molecular Complexity on Fingerprint Similarity Searching. J. Chem. Inf. Model. Yuan Wang, Jürgen Bajorath
2008	J	`jnl`	Bayesian Similarity Searching in High-Dimensional Descriptor Spaces Combined with Kullback-Leibler Descriptor Divergence Analysis. J. Chem. Inf. Model. Martin Vogt, Jürgen Bajorath
2008	J	`jnl`	Bit Silencing in Fingerprints Enables the Derivation of Compound Class-Directed Similarity Metrics. J. Chem. Inf. Model. Yuan Wang, Jürgen Bajorath
2008	J	`jnl`	Core Trees and Consensus Fragment Sequences for Molecular Representation and Similarity Analysis. J. Chem. Inf. Model. Eugen Lounkine, Jürgen Bajorath
2008	J	`jnl`	Design and Exploration of Target-Selective Chemical Space Representations. J. Chem. Inf. Model. Ingo Vogt, Jürgen Bajorath
2008	J	`jnl`	Distinguishing between Bioactive and Modeled Compound Conformations through Mining of Emerging Chemical Patterns. J. Chem. Inf. Model. Jens Auer, Jürgen Bajorath
2008	J	`jnl`	Ligand-Target Interaction-Based Weighting of Substructures for Virtual Screening. J. Chem. Inf. Model. Thomas J. Crisman, Mihiret Tekeste Sisay, Jürgen Bajorath
2008	J	`jnl`	Similarity Searching Using Fingerprints of Molecular Fragments Involved in Protein-Ligand Interactions. J. Chem. Inf. Model. Lu Tan, Eugen Lounkine, Jürgen Bajorath
2008	J	`jnl`	Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds. J. Chem. Inf. Model. Hanna Geppert, Tamás Horváth, Thomas Gärtner, Stefan Wrobel, Jürgen Bajorath
2007	J	`jnl`	Analysis of a High-Throughput Screening Data Set Using Potency-Scaled Molecular Similarity Algorithms. J. Chem. Inf. Model. Ingo Vogt, Jürgen Bajorath
2007	J	`jnl`	Bayesian Interpretation of a Distance Function for Navigating High-Dimensional Descriptor Spaces. J. Chem. Inf. Model. Martin Vogt, Jeffrey W. Godden, Jürgen Bajorath
2007	J	`jnl`	Chemical Database Mining through Entropy-Based Molecular Similarity Assessment of Randomly Generated Structural Fragment Populations. J. Chem. Inf. Model. José Batista, Jürgen Bajorath
2007	J	`jnl`	Exploring Peptide-likeness of Active Molecules Using 2D Fingerprint Methods. J. Chem. Inf. Model. Hanna Eckert, Jürgen Bajorath
2007	J	`jnl`	Introduction of an Information-Theoretic Method to Predict Recovery Rates of Active Compounds for Bayesian in Silico Screening: Theory and Screening Trials. J. Chem. Inf. Model. Martin Vogt, Jürgen Bajorath
2007	J	`jnl`	Mapping of Activity-Specific Fragment Pathways Isolated from Random Fragment Populations Reveals the Formation of Coherent Molecular Cores. J. Chem. Inf. Model. Eugen Lounkine, José Batista, Jürgen Bajorath
2007	J	`jnl`	Mining of Randomly Generated Molecular Fragment Populations Uncovers Activity-Specific Fragment Hierarchies. J. Chem. Inf. Model. José Batista, Jürgen Bajorath
2006	J	`jnl`	A Distance Function for Retrieval of Active Molecules from Complex Chemical Space Representations. J. Chem. Inf. Model. Jeffrey W. Godden, Jürgen Bajorath
2006	J	`jnl`	Assessment of Molecular Similarity from the Analysis of Randomly Generated Structural Fragment Populations. J. Chem. Inf. Model. José Batista, Jeffrey W. Godden, Jürgen Bajorath
2006	J	`jnl`	Design and Evaluation of a Novel Class-Directed 2D Fingerprint to Search for Structurally Diverse Active Compounds. J. Chem. Inf. Model. Hanna Eckert, Jürgen Bajorath
2006	J	`jnl`	Emerging Chemical Patterns: A New Methodology for Molecular Classification and Compound Selection. J. Chem. Inf. Model. Jens Auer, Jürgen Bajorath
2006	J	`jnl`	Mapping Algorithms for Molecular Similarity Analysis and Ligand-Based Virtual Screening: Design of DynaMAD and Comparison with MAD and DMC. J. Chem. Inf. Model. Hanna Eckert, Ingo Vogt, Jürgen Bajorath
2005	J	`jnl`	Anatomy of Fingerprint Search Calculations on Structurally Diverse Sets of Active Compounds. J. Chem. Inf. Model. Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath
2004	J	`jnl`	Molecular Similarity Analysis and Virtual Screening by Mapping of Consensus Positions in Binary-Transformed Chemical Descriptor Spaces with Variable Dimensionality. J. Chem. Inf. Model. Jeffrey W. Godden, John R. Furr, Ling Xue, Florence L. Stahura, Jürgen Bajorath
2004	J	`jnl`	Similarity Search Profiles as a Diagnostic Tool for the Analysis of Virtual Screening Calculations. J. Chem. Inf. Model. Ling Xue, Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath
2004	J	`jnl`	Similarity Search Profiling Reveals Effects of Fingerprint Scaling in Virtual Screening. J. Chem. Inf. Model. Ling Xue, Florence L. Stahura, Jürgen Bajorath
2003	J	`jnl`	Design and Evaluation of a Molecular Fingerprint Involving the Transformation of Property Descriptor Values into a Binary Classification Scheme. J. Chem. Inf. Comput. Sci. Ling Xue, Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath
2003	J	`jnl`	Profile Scaling Increases the Similarity Search Performance of Molecular Fingerprints Containing Numerical Descriptors and Structural Keys. J. Chem. Inf. Comput. Sci. Ling Xue, Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath
2003	J	`jnl`	Recursive Median Partitioning for Virtual Screening of Large Databases. J. Chem. Inf. Comput. Sci. Jeffrey W. Godden, John R. Furr, Jürgen Bajorath
2002	J	`jnl`	Accurate Partitioning of Compounds Belonging to Diverse Activity Classes. J. Chem. Inf. Comput. Sci. Ling Xue, Jürgen Bajorath
2002	J	`jnl`	Chemical Descriptors with Distinct Levels of Information Content and Varying Sensitivity to Differences between Selected Compound Databases Identified by SE-DSE Analysis. J. Chem. Inf. Comput. Sci. Jeffrey W. Godden, Jürgen Bajorath
2002	J	`jnl`	Chemoinformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hybrid libraries. J. Comput. Aided Mol. Des. Jürgen Bajorath
2002	J	`jnl`	Classification of Biologically Active Compounds by Median Partitioning. J. Chem. Inf. Comput. Sci. Jeffrey W. Godden, Ling Xue, Jürgen Bajorath
2002	J	`jnl`	Differential Shannon Entropy Analysis Identifies Molecular Property Descriptors that Predict Aqueous Solubility of Synthetic Compounds with High Accuracy in Binary QSAR Calculations. J. Chem. Inf. Comput. Sci. Florence L. Stahura, Jeffrey W. Godden, Jürgen Bajorath
2002	J	`jnl`	Median Partitioning: A Novel Method for the Selection of Representative Subsets from Large Compound Pools. J. Chem. Inf. Comput. Sci. Jeffrey W. Godden, Ling Xue, Douglas B. Kitchen, Florence L. Stahura, E. James Schermerhorn, Jürgen Bajorath
2001	J	`jnl`	Differential Shannon Entropy as a Sensitive Measure of Differences in Database Variability of Molecular Descriptors. J. Chem. Inf. Comput. Sci. Jeffrey W. Godden, Jürgen Bajorath
2001	J	`jnl`	Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations. J. Chem. Inf. Comput. Sci. Ling Xue, Florence L. Stahura, Jeffrey W. Godden, Jürgen Bajorath
2001	J	`jnl`	Mini-fingerprints Detect Similar Activity of Receptor Ligands Previously Recognized Only by Three-Dimensional Pharmacophore-Based Methods. J. Chem. Inf. Comput. Sci. Ling Xue, Florence L. Stahura, Jeffrey W. Godden, Jürgen Bajorath
2001	J	`jnl`	Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening. J. Chem. Inf. Comput. Sci. Jürgen Bajorath
2000	J	`jnl`	Combinatorial Preferences Affect Molecular Similarity/Diversity Calculations Using Binary Fingerprints and Tanimoto Coefficients. J. Chem. Inf. Comput. Sci. Jeffrey W. Godden, Ling Xue, Jürgen Bajorath
2000	J	`jnl`	Distinguishing between Natural Products and Synthetic Molecules by Descriptor Shannon Entropy Analysis and Binary QSAR Calculations. J. Chem. Inf. Comput. Sci. Florence L. Stahura, Jeffrey W. Godden, Ling Xue, Jürgen Bajorath
2000	J	`jnl`	Evaluation of Descriptors and Mini-Fingerprints for the Identification of Molecules with Similar Activity. J. Chem. Inf. Comput. Sci. Ling Xue, Jeffrey W. Godden, Jürgen Bajorath
2000	J	`jnl`	Molecular Descriptors for Effective Classification of Biologically Active Compounds Based on Principal Component Analysis Identified by a Genetic Algorithm. J. Chem. Inf. Comput. Sci. Ling Xue, Jürgen Bajorath
2000	J	`jnl`	Variability of Molecular Descriptors in Compound Databases Revealed by Shannon Entropy Calculations. J. Chem. Inf. Comput. Sci. Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath
1999	J	`jnl`	Analysis of Fas-ligand interactions using a molecular model of the receptor-ligand interface. J. Comput. Aided Mol. Des. Jürgen Bajorath
1999	J	`jnl`	Binary Quantitative Structure-Activity Relationship (QSAR) Analysis of Estrogen Receptor Ligands. J. Chem. Inf. Comput. Sci. Hua Gao, Christopher I. Williams, Paul Labute, Jürgen Bajorath
1999	Misc	`conf`	Computer-Aided Drug Design - Session Introduction. Pacific Symposium on Biocomputing Jürgen Bajorath, Teri E. Klein, Terry P. Lybrand, Jiri Novotny
1999	J	`jnl`	Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules. J. Chem. Inf. Comput. Sci. Ling Xue, Jeffrey W. Godden, Jürgen Bajorath
1999	J	`jnl`	Identification of a Preferred Set of Molecular Descriptors for Compound Classification Based on Principal Component Analysis. J. Chem. Inf. Comput. Sci. Ling Xue, Jeffrey W. Godden, Hua Gao, Jürgen Bajorath
1999	J	`jnl`	Statistical analysis of computational docking of large compound data bases to distinct protein binding sites. J. Comput. Chem. Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath
1997	J	`jnl`	Prediction of the three-dimensional structure of the human Fas receptor by comparative molecular modeling. J. Comput. Aided Mol. Des. Jürgen Bajorath, Alejandro Aruffo