Peter Gedeck

Publication Activity (10 Years)

Years Active: 2003-2019
Publications (10 Years): 6

Top Topics

Machine Learning

Gaussian Distribution

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

Publications

Alex M. Clark, Leah McEwen, Peter Gedeck, Barry A. Bunin
Capturing mixture composition: an open machine-readable format for representing mixed substances. J. Cheminformatics 11 (1) (2019)
Yipin Lu, Shankara Anand, William A. Shirley, Peter Gedeck, Brian P. Kelley, Suzanne Skolnik, Stephane Rodde, Mai Nguyen, Mika K. Lindvall, Weiping Jia
Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines. J. Chem. Inf. Model. 59 (11) (2019)
Peter Gedeck, Suzanne Skolnik, Stephane Rodde
Developing Collaborative QSAR Models Without Sharing Structures. J. Chem. Inf. Model. 57 (8) (2017)
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
Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition. J. Chem. Inf. Model. 57 (3) (2017)
Peter Gedeck, Yipin Lu, Suzanne Skolnik, Stephane Rodde, Gavin Dollinger, Weiping Jia, Giuliano Berellini, Riccardo Vianello, Bernard Faller, Franco Lombardo
Models Studied Using Internally Measured Data. J. Chem. Inf. Model. 55 (7) (2015)
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 Lewis, Eric J. Martin, Valery R. Polyakov, Ruben Tommasi, John H. Van Drie, Brian Vash, Lewis Whitehead, Yongjin Xu, Ruben Abagyan, Eugene Raush, Maxim Totrov
FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists. J. Chem. Inf. Model. 55 (4) (2015)
Christian Kramer, Tristan Bereau, Alexander Spinn, Klaus R. Liedl, Peter Gedeck, Markus Meuwly
Deriving Static Atomic Multipoles from the Electrostatic Potential. J. Chem. Inf. Model. 53 (12) (2013)
Christian Kramer, Peter Gedeck, Markus Meuwly
Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence. J. Comput. Chem. 33 (20) (2012)
Christian Kramer, Peter Gedeck
Three Descriptor Model Sets a High Standard for the CSAR-NRC HiQ Benchmark. J. Chem. Inf. Model. 51 (9) (2011)
Christian Kramer, Peter Gedeck
Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors. J. Chem. Inf. Model. 51 (3) (2011)
Christian Kramer, Peter Gedeck
Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets. J. Chem. Inf. Model. 50 (11) (2010)
Peter Gedeck, Bernhard Rohde, Christian Bartels
QSAR - How Good Is It in Practice? Comparison of Descriptor Sets on an Unbiased Cross Section of Corporate Data Sets. J. Chem. Inf. Model. 46 (5) (2006)
John D. Holliday, Stephen P. Jelfs, Peter Willett, Peter Gedeck
Calculation of Intersubstituent Similarity Using R-Group Descriptors. J. Chem. Inf. Comput. Sci. 43 (2) (2003)