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Christian Kramer - Publications

Affiliations: 
University of Basel, Basel, Basel-Stadt, Switzerland 
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33 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Awale M, Riniker S, Kramer C. Matched Molecular Series Analysis for ADME Property Prediction. Journal of Chemical Information and Modeling. PMID 32369360 DOI: 10.1021/Acs.Jcim.0C00269  0.33
2018 Dalke A, Hert J, Kramer C. mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets. Journal of Chemical Information and Modeling. PMID 29770697 DOI: 10.1021/Acs.Jcim.8B00173  0.332
2017 Kramer C, Ting A, Zheng H, Hert J, Schindler T, Stahl M, Robb G, Crawford JJ, Blaney J, Montague S, Leach AG, Dossetter AG, Griffen EJ. Learning Medicinal Chemistry Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) Rules from Cross-Company Matched Molecular Pairs Analysis (MMPA). Journal of Medicinal Chemistry. PMID 28956609 DOI: 10.1021/Acs.Jmedchem.7B00935  0.307
2017 Ehmki ESR, Kramer C. Matched Molecular Series: Measuring SAR Similarity. Journal of Chemical Information and Modeling. PMID 28459552 DOI: 10.1021/Acs.Jcim.6B00709  0.334
2017 Schauperl M, Czodrowski P, Fuchs JE, Huber RG, Waldner BJ, Podewitz M, Kramer C, Liedl KR. A Binding Pose Flip Explained via Enthalpic and Entropic Contributions. Journal of Chemical Information and Modeling. PMID 28079371 DOI: 10.1021/Acs.Jcim.6B00483  0.301
2016 Kramer C, Mochalski P, Unterkofler K, Agapiou A, Ruzsanyi V, Liedl KR. Prediction of blood:air and fat:air partition coefficients of volatile organic compounds for the interpretation of data in breath gas analysis. Journal of Breath Research. 10: 017103. PMID 26815030 DOI: 10.1088/1752-7155/10/1/017103  0.302
2015 Waldner BJ, Fuchs JE, Huber RG, von Grafenstein S, Schauperl M, Kramer C, Liedl KR. Quantitative Correlation of Conformational Binding Enthalpy with Substrate Specificity of Serine Proteases. The Journal of Physical Chemistry. B. PMID 26709959 DOI: 10.1021/Acs.Jpcb.5B10637  0.351
2015 Fuchs JE, Waldner BJ, Huber RG, von Grafenstein S, Kramer C, Liedl KR. Independent Metrics for Protein Backbone and Side-Chain Flexibility: Time Scales and Effects of Ligand Binding. Journal of Chemical Theory and Computation. 11: 851-60. PMID 26579739 DOI: 10.1021/Ct500633U  0.323
2015 Schauperl M, Fuchs JE, Waldner BJ, Huber RG, Kramer C, Liedl KR. Characterizing Protease Specificity: How Many Substrates Do We Need? Plos One. 10: e0142658. PMID 26559682 DOI: 10.1371/Journal.Pone.0142658  0.317
2015 Fuchs JE, Huber RG, Waldner BJ, Kahler U, von Grafenstein S, Kramer C, Liedl KR. Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin. Plos One. 10: e0140713. PMID 26496636 DOI: 10.1371/Journal.Pone.0140713  0.333
2015 Kramer C, Fuchs JE, Liedl KR. Strong nonadditivity as a key structure-activity relationship feature: distinguishing structural changes from assay artifacts. Journal of Chemical Information and Modeling. 55: 483-94. PMID 25760829 DOI: 10.1021/Acs.Jcim.5B00018  0.343
2014 Kramer C, Spinn A, Liedl KR. Charge Anisotropy: Where Atomic Multipoles Matter Most. Journal of Chemical Theory and Computation. 10: 4488-96. PMID 26588145 DOI: 10.1021/Ct5005565  0.385
2014 Greenidge PA, Kramer C, Mozziconacci JC, Sherman W. Improving docking results via reranking of ensembles of ligand poses in multiple X-ray protein conformations with MM-GBSA. Journal of Chemical Information and Modeling. 54: 2697-717. PMID 25266271 DOI: 10.1021/Ci5003735  0.33
2014 Kramer C, Liedl K. Limits to molecular matched-pair analysis: the experimental uncertainty case. Journal of Cheminformatics. 6: O6. PMID 24765129 DOI: 10.1186/1758-2946-6-S1-O6  0.332
2014 Kramer C, Fuchs JE, Whitebread S, Gedeck P, Liedl KR. Matched molecular pair analysis: significance and the impact of experimental uncertainty. Journal of Medicinal Chemistry. 57: 3786-802. PMID 24738976 DOI: 10.1021/Jm500317A  0.336
2013 Bereau T, Kramer C, Meuwly M. Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 9: 5450-9. PMID 26592281 DOI: 10.1021/Ct400803F  0.697
2013 Kramer C, Gedeck P, Meuwly M. Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters. Journal of Chemical Theory and Computation. 9: 1499-511. PMID 26587612 DOI: 10.1021/Ct300888F  0.586
2013 Kramer C, Bereau T, Spinn A, Liedl KR, Gedeck P, Meuwly M. Deriving static atomic multipoles from the electrostatic potential Journal of Chemical Information and Modeling. 53: 3410-3417. PMID 24303949 DOI: 10.1021/Ci400548W  0.67
2013 Bereau T, Kramer C, Monnard FW, Nogueira ES, Ward TR, Meuwly M. Scoring multipole electrostatics in condensed-phase atomistic simulations. The Journal of Physical Chemistry. B. 117: 5460-71. PMID 23560873 DOI: 10.1021/Jp400593C  0.694
2013 Greenidge PA, Kramer C, Mozziconacci JC, Wolf RM. MM/GBSA binding energy prediction on the PDBbind data set: successes, failures, and directions for further improvement. Journal of Chemical Information and Modeling. 53: 201-9. PMID 23268595 DOI: 10.1021/Ci300425V  0.34
2013 Bereau T, Kramer C, Monnard FW, Nogueira ES, Ward TR, Meuwly M. Scoring multipole electrostatics in condensed-phase atomistic simulations Journal of Physical Chemistry B. 117: 5460-5471. DOI: 10.1021/jp400593c  0.623
2013 Bereau T, Kramer C, Meuwly M. Leveraging symmetries of static atomic multipole electrostatics in molecular dynamics simulations Journal of Chemical Theory and Computation. 9: 5450-5459. DOI: 10.1021/ct400803f  0.656
2013 Kramer C, Gedeck P, Meuwly M. Multipole-based force fields from ab initio interaction energies and the need for jointly refitting all intermolecular parameters Journal of Chemical Theory and Computation. 9: 1499-1511. DOI: 10.1021/ct300888f  0.462
2012 Kramer C, Gedeck P, Meuwly M. Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence Journal of Computational Chemistry. 33: 1673-1688. PMID 22544510 DOI: 10.1002/Jcc.22996  0.592
2011 Muehlbacher M, El Kerdawy A, Kramer C, Hudson B, Clark T. Conformation-dependent QSPR models: logPOW. Journal of Chemical Information and Modeling. 51: 2408-16. PMID 21842864 DOI: 10.1021/Ci200276V  0.327
2011 Kramer C, Gedeck P. Three descriptor model sets a high standard for the CSAR-NRC HiQ benchmark. Journal of Chemical Information and Modeling. 51: 2139-45. PMID 21623635 DOI: 10.1021/Ci200030H  0.396
2011 Kramer C, Gedeck P. Global free energy scoring functions based on distance-dependent atom-type pair descriptors. Journal of Chemical Information and Modeling. 51: 707-20. PMID 21338123 DOI: 10.1021/Ci100473D  0.365
2010 Kramer C, Gedeck P. Leave-cluster-out cross-validation is appropriate for scoring functions derived from diverse protein data sets. Journal of Chemical Information and Modeling. 50: 1961-9. PMID 20936880 DOI: 10.1021/Ci100264E  0.321
2010 Gedeck P, Kramer C, Ertl P. Computational analysis of structure-activity relationships. Progress in Medicinal Chemistry. 49: 113-60. PMID 20855040 DOI: 10.1016/S0079-6468(10)49004-9  0.319
2010 Kramer C, Beck B, Clark T. A surface-integral model for log P OW. Journal of Chemical Information and Modeling. 50: 429-36. PMID 20108914 DOI: 10.1021/Ci900431F  0.332
2010 Kramer C, Beck B, Clark T. Insolubility classification with accurate prediction probabilities using a MetaClassifier. Journal of Chemical Information and Modeling. 50: 404-14. PMID 20088498 DOI: 10.1021/Ci900377E  0.311
2008 Kramer C, Beck B, Kriegl JM, Clark T. A composite model for HERG blockade. Chemmedchem. 3: 254-65. PMID 18061919 DOI: 10.1002/Cmdc.200700221  0.332
2008 Kramer C, Beck B, Clark T. In silico prediction of aqueous solubility – classification models Chemistry Central Journal. 2: 23. DOI: 10.1186/1752-153X-2-S1-P23  0.323
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