Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets. - Kathrin Heikamp; Jürgen Bajorath (J. Chem. Inf. Model., 2011)

How Do 2D Fingerprints Detect Structurally Diverse Active Compounds? Revealing Compound Subset-Specific Fingerprint Features through Systematic Selection. - Kathrin Heikamp; Jürgen Bajorath (J. Chem. Inf. Model., 2011)

Potency-directed similarity searching using support vector machines. - Kathrin Heikamp; Anne Mai Wassermann; Jürgen Bajorath (J. Cheminformatics, 2012)

Prediction of Activity Cliffs Using Support Vector Machines. - Kathrin Heikamp; Xiaoying Hu; Aixia Yan; Jürgen Bajorath (J. Chem. Inf. Model., 2012)

Prediction of Compounds with Closely Related Activity Profiles Using Weighted Support Vector Machine Linear Combinations. - Kathrin Heikamp; Jürgen Bajorath (J. Chem. Inf. Model., 2013)

Comparison of Confirmed Inactive and Randomly Selected Compounds as Negative Training Examples in Support Vector Machine-Based Virtual Screening. - Kathrin Heikamp; Jürgen Bajorath (J. Chem. Inf. Model., 2013)

Compound Pathway Model To Capture SAR Progression: Comparison of Activity Cliff-Dependent and -Independent Pathways. - Dagmar Stumpfe; Dilyana Dimova; Kathrin Heikamp; Jürgen Bajorath (J. Chem. Inf. Model., 2013)

Prediction of Compounds in Different Local Structure-Activity Relationship Environments Using Emerging Chemical Patterns. - Vigneshwaran Namasivayam; Disha Gupta-Ostermann; Jenny Balfer; Kathrin Heikamp; Jürgen Bajorath (J. Chem. Inf. Model., 2014)

Application and Development of Computational Methods for Ligand-Based Virtual Screening. - Kathrin Heikamp (2014)

Computational Polypharmacology Analysis of the Heat Shock Protein 90 Interactome. - Andrew Anighoro; Dagmar Stumpfe; Kathrin Heikamp; Kristin Beebe; Leonard M. Neckers; Jürgen Bajorath; Giulio Rastelli (J. Chem. Inf. Model., 2015)