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2010 – 2019
- 2019
[j13]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): 33:1-33:17 (2019)- [j12]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): 4706-4719 (2019) - 2017
- [j11]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): 445-453 (2017) - [j10]Peter Gedeck, Suzanne Skolnik, Stephane Rodde:
Developing Collaborative QSAR Models Without Sharing Structures. J. Chem. Inf. Model. 57(8): 1847-1858 (2017) - 2015
- [j9]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, 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): 896-908 (2015) - [j8]Peter Gedeck, Yipin Lu, Suzanne Skolnik, Stephane Rodde, Gavin Dollinger, Weiping Jia, Giuliano Berellini, Riccardo Vianello, Bernard Faller, Franco Lombardo:
Benefit of Retraining pKa Models Studied Using Internally Measured Data. J. Chem. Inf. Model. 55(7): 1449-1459 (2015) - 2013
- [j7]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): 3410-3417 (2013) - 2012
- [j6]Christian Kramer, Peter Gedeck, Markus Meuwly:
Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence. J. Comput. Chem. 33(20): 1673-1688 (2012) - 2011
- [j5]Christian Kramer, Peter Gedeck:
Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors. J. Chem. Inf. Model. 51(3): 707-720 (2011) - [j4]Christian Kramer, Peter Gedeck:
Three Descriptor Model Sets a High Standard for the CSAR-NRC HiQ Benchmark. J. Chem. Inf. Model. 51(9): 2139-2145 (2011) - 2010
- [j3]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): 1961-1969 (2010)
2000 – 2009
- 2006
- [j2]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): 1924-1936 (2006) - 2003
- [j1]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): 406-411 (2003)
Coauthor Index
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