Extraction of Discontinuous Structure-Activity Relationships from Compound Data Sets through Particle Swarm Optimization. - Vigneshwaran Namasivayam; Preeti Iyer; Jürgen Bajorath (J. Chem. Inf. Model., 2011)

Searching for Coordinated Activity Cliffs Using Particle Swarm Optimization. - Vigneshwaran Namasivayam; Jürgen Bajorath (J. Chem. Inf. Model., 2012)

Multiobjective Particle Swarm Optimization: Automated Identification of Structure-Activity Relationship-Informative Compounds with Favorable Physicochemical Property Distributions. - Vigneshwaran Namasivayam; Jürgen Bajorath (J. Chem. Inf. Model., 2012)

Classification of Compounds with Distinct or Overlapping Multi-Target Activities and Diverse Molecular Mechanisms Using Emerging Chemical Patterns. - Vigneshwaran Namasivayam; Ye Hu; Jenny Balfer; Jürgen Bajorath (J. Chem. Inf. Model., 2013)

Prediction of Individual Compounds Forming Activity Cliffs Using Emerging Chemical Patterns. - Vigneshwaran Namasivayam; Preeti Iyer; 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)

Structural feature-driven pattern analysis for multitarget modulator landscapes. - Vigneshwaran Namasivayam; Katja Stefan; Katja Silbermann; Jens Pahnke; Michael Wiese; Sven Marcel Stefan (Bioinform., 2022)

Discovery of P2Y2 Receptor Antagonist Scaffolds through Virtual High-Throughput Screening. - Alexander Neumann; Isaac Attah; Haneen Al-Hroub; Vigneshwaran Namasivayam; Christa E. Müller (J. Chem. Inf. Model., 2022)

HD_BPMDS: a curated binary pattern multitarget dataset of Huntington's disease-targeting agents. - Sven Marcel Stefan; Jens Pahnke; Vigneshwaran Namasivayam (J. Cheminformatics, 2023)

Computer-aided pattern scoring (C@PS): a novel cheminformatic workflow to predict ligands with rare modes-of-action. - Sven Marcel Stefan; Katja Stefan; Vigneshwaran Namasivayam (J. Cheminformatics, 2024)