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Journal of the American Chemical Society|July 22, 2026
Yield Smarter, Not Harder: Good Practices for Machine Learning of Reaction OutcomesIdil Ismail, Gregory A Landrum, Sereina RinikerJournal of Chemical Information and Modeling|November 18, 2015
Better Informed Distance Geometry: Using What We Know To Improve Conformation GenerationSereina Riniker, Gregory A LandrumJournal of Chemical Information and Modeling|February 23, 2024
Combining IC50 or K Values from Different Sources Is a Source of Significant NoiseGregory A Landrum, Sereina RinikerJournal of Cheminformatics|June 1, 2013
Open-source platform to benchmark fingerprints for ligand-based virtual screeningSereina Riniker, Gregory A LandrumJournal of Cheminformatics|September 26, 2013
Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methodsSereina Riniker, Gregory A LandrumJournal of Chemical Information and Modeling|November 1, 2013
Heterogeneous classifier fusion for ligand-based virtual screening: or, how decision making by committee can be a good thingSereina Riniker, Nikolas Fechner, Gregory A LandrumJournal of Chemical Information and Modeling|October 10, 2024
Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin StringsJessica Braun, Paul Katzberger, Gregory A Landrum, et al.Journal of Chemical Information and Modeling|March 11, 2020
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle PreferencesShuzhe Wang, Jagna Witek, Gregory A Landrum, et al.Journal of Chemical Information and Modeling|June 23, 2026
Balancing Data Quantity and Quality: Evaluating Curation Strategies for Bioactivity Prediction in Lead OptimizationCarl C G Schiebroek, Gregory A Landrum, Sereina RinikerJournal of Chemical Information and Modeling|June 17, 2014
Using information from historical high-throughput screens to predict active compoundsSereina Riniker, Yuan Wang, Jeremy L Jenkins, et al.Pageof 16