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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