BibTeX records: Peter Gedeck

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@article{DBLP:journals/jcheminf/ClarkMGB19,
  author    = {Alex M. Clark and
               Leah McEwen and
               Peter Gedeck and
               Barry A. Bunin},
  title     = {Capturing mixture composition: an open machine-readable format for
               representing mixed substances},
  journal   = {J. Cheminformatics},
  volume    = {11},
  number    = {1},
  pages     = {33:1--33:17},
  year      = {2019},
  url       = {https://doi.org/10.1186/s13321-019-0357-4},
  doi       = {10.1186/s13321-019-0357-4},
  timestamp = {Mon, 29 Jul 2019 01:00:00 +0200},
  biburl    = {https://dblp.org/rec/journals/jcheminf/ClarkMGB19.bib},
  bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LuASGKSRNLJ19,
  author    = {Yipin Lu and
               Shankara Anand and
               William A. Shirley and
               Peter Gedeck and
               Brian P. Kelley and
               Suzanne Skolnik and
               Stephane Rodde and
               Mai Nguyen and
               Mika K. Lindvall and
               Weiping Jia},
  title     = {Prediction of pKa Using Machine Learning Methods with Rooted Topological
               Torsion Fingerprints: Application to Aliphatic Amines},
  journal   = {J. Chem. Inf. Model.},
  volume    = {59},
  number    = {11},
  pages     = {4706--4719},
  year      = {2019},
  url       = {https://doi.org/10.1021/acs.jcim.9b00498},
  doi       = {10.1021/acs.jcim.9b00498},
  timestamp = {Thu, 31 Dec 2020 00:00:00 +0100},
  biburl    = {https://dblp.org/rec/journals/jcisd/LuASGKSRNLJ19.bib},
  bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VerrasWGGKRPSCG17,
  author    = {Andreas Verras and
               Chris L. Waller and
               Peter Gedeck and
               Darren V. S. Green and
               Thierry Kogej and
               Anandkumar Raichurkar and
               Manoranjan Panda and
               Anang A. Shelat and
               Julie Clark and
               R. Kiplin Guy and
               George Papadatos and
               Jeremy N. Burrows},
  title     = {Shared Consensus Machine Learning Models for Predicting Blood Stage
               Malaria Inhibition},
  journal   = {J. Chem. Inf. Model.},
  volume    = {57},
  number    = {3},
  pages     = {445--453},
  year      = {2017},
  url       = {https://doi.org/10.1021/acs.jcim.6b00572},
  doi       = {10.1021/acs.jcim.6b00572},
  timestamp = {Sat, 05 Sep 2020 01:00:00 +0200},
  biburl    = {https://dblp.org/rec/journals/jcisd/VerrasWGGKRPSCG17.bib},
  bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/StieflGCHLSSBBK15,
  author    = {Nikolaus Stiefl and
               Peter Gedeck and
               Donovan Chin and
               Peter Hunt and
               Mika K. Lindvall and
               Katrin Spiegel and
               Clayton Springer and
               Scott Biller and
               Christoph L. Buenemann and
               Takanori Kanazawa and
               Mitsunori Kato and
               Richard Lewis and
               Eric J. Martin and
               Valery R. Polyakov and
               Ruben Tommasi and
               John H. Van Drie and
               Brian Vash and
               Lewis Whitehead and
               Yongjin Xu and
               Ruben Abagyan and
               Eugene Raush and
               Maxim Totrov},
  title     = {{FOCUS} - Development of a Global Communication and Modeling Platform
               for Applied and Computational Medicinal Chemists},
  journal   = {J. Chem. Inf. Model.},
  volume    = {55},
  number    = {4},
  pages     = {896--908},
  year      = {2015},
  url       = {https://doi.org/10.1021/ci500598e},
  doi       = {10.1021/ci500598e},
  timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl    = {https://dblp.org/rec/journals/jcisd/StieflGCHLSSBBK15.bib},
  bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GedeckLSRDJBVFL15,
  author    = {Peter Gedeck and
               Yipin Lu and
               Suzanne Skolnik and
               Stephane Rodde and
               Gavin Dollinger and
               Weiping Jia and
               Giuliano Berellini and
               Riccardo Vianello and
               Bernard Faller and
               Franco Lombardo},
  title     = {Benefit of Retraining p\emph{K}\({}_{\mbox{a}}\) Models Studied Using
               Internally Measured Data},
  journal   = {J. Chem. Inf. Model.},
  volume    = {55},
  number    = {7},
  pages     = {1449--1459},
  year      = {2015},
  url       = {https://doi.org/10.1021/acs.jcim.5b00172},
  doi       = {10.1021/acs.jcim.5b00172},
  timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl    = {https://dblp.org/rec/journals/jcisd/GedeckLSRDJBVFL15.bib},
  bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KramerBSLGM13,
  author    = {Christian Kramer and
               Tristan Bereau and
               Alexander Spinn and
               Klaus R. Liedl and
               Peter Gedeck and
               Markus Meuwly},
  title     = {Deriving Static Atomic Multipoles from the Electrostatic Potential},
  journal   = {J. Chem. Inf. Model.},
  volume    = {53},
  number    = {12},
  pages     = {3410--3417},
  year      = {2013},
  url       = {https://doi.org/10.1021/ci400548w},
  doi       = {10.1021/ci400548w},
  timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl    = {https://dblp.org/rec/journals/jcisd/KramerBSLGM13.bib},
  bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KramerGM12,
  author    = {Christian Kramer and
               Peter Gedeck and
               Markus Meuwly},
  title     = {Atomic multipoles: Electrostatic potential fit, local reference axis
               systems, and conformational dependence},
  journal   = {J. Comput. Chem.},
  volume    = {33},
  number    = {20},
  pages     = {1673--1688},
  year      = {2012},
  url       = {https://doi.org/10.1002/jcc.22996},
  doi       = {10.1002/jcc.22996},
  timestamp = {Sat, 30 May 2020 01:00:00 +0200},
  biburl    = {https://dblp.org/rec/journals/jcc/KramerGM12.bib},
  bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KramerG11,
  author    = {Christian Kramer and
               Peter Gedeck},
  title     = {Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type
               Pair Descriptors},
  journal   = {J. Chem. Inf. Model.},
  volume    = {51},
  number    = {3},
  pages     = {707--720},
  year      = {2011},
  url       = {https://doi.org/10.1021/ci100473d},
  doi       = {10.1021/ci100473d},
  timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl    = {https://dblp.org/rec/journals/jcisd/KramerG11.bib},
  bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KramerG11a,
  author    = {Christian Kramer and
               Peter Gedeck},
  title     = {Three Descriptor Model Sets a High Standard for the {CSAR-NRC} HiQ
               Benchmark},
  journal   = {J. Chem. Inf. Model.},
  volume    = {51},
  number    = {9},
  pages     = {2139--2145},
  year      = {2011},
  url       = {https://doi.org/10.1021/ci200030h},
  doi       = {10.1021/ci200030h},
  timestamp = {Sat, 30 May 2020 01:00:00 +0200},
  biburl    = {https://dblp.org/rec/journals/jcisd/KramerG11a.bib},
  bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KramerG10,
  author    = {Christian Kramer and
               Peter Gedeck},
  title     = {Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions
               Derived from Diverse Protein Data Sets},
  journal   = {J. Chem. Inf. Model.},
  volume    = {50},
  number    = {11},
  pages     = {1961--1969},
  year      = {2010},
  url       = {https://doi.org/10.1021/ci100264e},
  doi       = {10.1021/ci100264e},
  timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl    = {https://dblp.org/rec/journals/jcisd/KramerG10.bib},
  bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GedeckRB06,
  author    = {Peter Gedeck and
               Bernhard Rohde and
               Christian Bartels},
  title     = {{QSAR} - How Good Is It in Practice? Comparison of Descriptor Sets
               on an Unbiased Cross Section of Corporate Data Sets},
  journal   = {J. Chem. Inf. Model.},
  volume    = {46},
  number    = {5},
  pages     = {1924--1936},
  year      = {2006},
  url       = {https://doi.org/10.1021/ci050413p},
  doi       = {10.1021/ci050413p},
  timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl    = {https://dblp.org/rec/journals/jcisd/GedeckRB06.bib},
  bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HollidayJWG03,
  author    = {John D. Holliday and
               Stephen P. Jelfs and
               Peter Willett and
               Peter Gedeck},
  title     = {Calculation of Intersubstituent Similarity Using R-Group Descriptors},
  journal   = {J. Chem. Inf. Comput. Sci.},
  volume    = {43},
  number    = {2},
  pages     = {406--411},
  year      = {2003},
  url       = {https://doi.org/10.1021/ci025589v},
  doi       = {10.1021/ci025589v},
  timestamp = {Thu, 14 May 2020 01:00:00 +0200},
  biburl    = {https://dblp.org/rec/journals/jcisd/HollidayJWG03.bib},
  bibsource = {dblp computer science bibliography, https://dblp.org}
}
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