Calculation of Intersubstituent Similarity Using R-Group Descriptors. - John D. Holliday; Stephen P. Jelfs; Peter Willett 002; Peter Gedeck (J. Chem. Inf. Comput. Sci., 2003)

QSAR - How Good Is It in Practice? Comparison of Descriptor Sets on an Unbiased Cross Section of Corporate Data Sets. - Peter Gedeck; Bernhard Rohde; Christian Bartels (J. Chem. Inf. Model., 2006)

Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets. - Christian Kramer; Peter Gedeck (J. Chem. Inf. Model., 2010)

Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors. - Christian Kramer; Peter Gedeck (J. Chem. Inf. Model., 2011)

Three Descriptor Model Sets a High Standard for the CSAR-NRC HiQ Benchmark. - Christian Kramer; Peter Gedeck (J. Chem. Inf. Model., 2011)

Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence. - Christian Kramer; Peter Gedeck; Markus Meuwly (J. Comput. Chem., 2012)

Deriving Static Atomic Multipoles from the Electrostatic Potential. - Christian Kramer; Tristan Bereau; Alexander Spinn; Klaus R. Liedl; Peter Gedeck; Markus Meuwly (J. Chem. Inf. Model., 2013)

Benefit of Retraining pKa Models Studied Using Internally Measured Data. - Peter Gedeck; Yipin Lu; Suzanne Skolnik; Stephane Rodde; Gavin Dollinger; Weiping Jia; Giuliano Berellini; Riccardo Vianello; Bernard Faller; Franco Lombardo (J. Chem. Inf. Model., 2015)

FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists. - Nikolaus Stiefl; Peter Gedeck; Donovan Chin; Peter Hunt; Mika K. Lindvall; Katrin Spiegel; Clayton Springer; Scott Biller; Christoph L. Buenemann; Takanori Kanazawa; Mitsunori Kato; Richard A. Lewis; et al. (J. Chem. Inf. Model., 2015)

Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition. - Andreas Verras; Chris L. Waller; Peter Gedeck; Darren V. S. Green; Thierry Kogej; Anandkumar Raichurkar; Manoranjan Panda; Anang A. Shelat; Julie Clark; R. Kiplin Guy; George Papadatos; Jeremy N. Burrows (J. Chem. Inf. Model., 2017)

Developing Collaborative QSAR Models Without Sharing Structures. - Peter Gedeck; Suzanne Skolnik; Stephane Rodde (J. Chem. Inf. Model., 2017)

Capturing mixture composition: an open machine-readable format for representing mixed substances. - Alex M. Clark; Leah McEwen; Peter Gedeck; Barry A. Bunin (J. Cheminformatics, 2019)

Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines. - Yipin Lu; Shankara Anand; William A. Shirley; Peter Gedeck; Brian P. Kelley; Suzanne Skolnik; Stephane Rodde; Mai Nguyen; Mika K. Lindvall; Weiping Jia (J. Chem. Inf. Model., 2019)