Peter Gedeck

According to our database, Peter Gedeck authored at least 13 papers between 2003 and 2019.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

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

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

2017

Developing Collaborative QSAR Models Without Sharing Structures.

Peter Gedeck, Suzanne Skolnik, Stephane Rodde

J. Chem. Inf. Model., August, 2017

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

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, Eric J. Martin, Valery R. Polyakov, Ruben Tommasi, John H. Van Drie, Brian Vash, Lewis Whitehead, Yongjin Xu, Ruben Abagyan, Eugene Raush, Maxim Totrov

J. Chem. Inf. Model., 2015

Benefit of Retraining p<i>K</i>_a 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

2013

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

2012

Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence.

Christian Kramer, Peter Gedeck, Markus Meuwly

J. Comput. Chem., 2012

2011

Three Descriptor Model Sets a High Standard for the CSAR-NRC HiQ Benchmark.

Christian Kramer, Peter Gedeck

J. Chem. Inf. Model., 2011

Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors.

Christian Kramer, Peter Gedeck

J. Chem. Inf. Model., 2011

2010

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

2006

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

2003

Calculation of Intersubstituent Similarity Using R-Group Descriptors.

John D. Holliday, Stephen P. Jelfs, Peter Willett, Peter Gedeck

J. Chem. Inf. Comput. Sci., 2003