Peter Gedeck

发表

Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition

Julie Clark, Andreas Verras, Chris L. Waller, 2017, J. Chem. Inf. Model..

Deriving Static Atomic Multipoles from the Electrostatic Potential

Peter Gedeck, Christian Kramer, Markus Meuwly, 2013, J. Chem. Inf. Model..

Calculation of Intersubstituent Similarity Using R-Group Descriptors

Peter Gedeck, Peter Willett, John D. Holliday, 2003, J. Chem. Inf. Comput. Sci..

Reserve replacement in the oil and gas industry -A study on cost differences

Peter Gedeck, Daniel Vigh, 2015 .

Exploiting QSAR models in lead optimization.

Peter Gedeck, Richard A Lewis, 2008, Current opinion in drug discovery & development.

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

Peter Gedeck, Christian Kramer, P. Gedeck, 2011, J. Chem. Inf. Model..

Developing Collaborative QSAR Models Without Sharing Structures

Peter Gedeck, Stephane Rodde, Suzanne Skolnik, 2017, J. Chem. Inf. Model..

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

Peter Gedeck, Christian Kramer, Markus Meuwly, 2012, J. Comput. Chem..

Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines

Peter Gedeck, Brian Kelley, Weiping Jia, 2019, J. Chem. Inf. Model..

Capturing mixture composition: an open machine-readable format for representing mixed substances

Peter Gedeck, Alex M Clark, Barry A. Bunin, 2019, Journal of Cheminformatics.

FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists

Peter Gedeck, Ruben Abagyan, Maxim Totrov, 2015, J. Chem. Inf. Model..

Analysis for pharmaceutical scientists

Peter Gedeck, 2002 .

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

Peter Gedeck, Christian Kramer, 2011, J. Chem. Inf. Model..

Benefit of Retraining pKa Models Studied Using Internally Measured Data

Peter Gedeck, Franco Lombardo, Weiping Jia, 2015, J. Chem. Inf. Model..

Reviews in Computational Chemistry, Volume 9

Peter Gedeck, P. Gedeck, 1997 .

QSAR - How Good Is It in Practice? Comparison of Descriptor Sets on an Unbiased Cross Section of Corporate Data Sets

Peter Gedeck, Christian Bartels, Bernhard Rohde, 2006, J. Chem. Inf. Model..

Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets

Peter Gedeck, Christian Kramer, P. Gedeck, 2010, J. Chem. Inf. Model..

Computational Chemistry at Novartis

Peter Gedeck, Manuel C. Peitsch, Peter Ertl, 2005 .

New Multicentre Point Charge Models for Molecular Electrostatic Potentials from Semiempirical M0-Calculations

Timothy Clark, Peter Gedeck, Alexander Alex, 2000 .

Avoidance of the Ames test liability for aryl-amines via computation.

Peter Gedeck, Susanne Glowienke, Lewis Whitehead, 2011, Bioorganic & medicinal chemistry.

Use of the R-group descriptor for alignment-free QSAR

Peter Gedeck, Peter Willett, John D. Holliday, 2005 .

Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters.

Peter Gedeck, Christian Kramer, Markus Meuwly, 2013, Journal of chemical theory and computation.