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11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
J Cheminform. 2016 Apr 26;8(Suppl 1):18. doi: 10.1186/s13321-016-0119-5.
J Cheminform. 2016.
PMID: 29270804
Free PMC article.
No abstract available.
Using beta binomials to estimate classification uncertainty for ensemble models.
Clark RD, Liang W, Lee AC, Lawless MS, Fraczkiewicz R, Waldman M.
Clark RD, et al. Among authors: fraczkiewicz r.
J Cheminform. 2014 Jun 22;6:34. doi: 10.1186/1758-2946-6-34. eCollection 2014.
J Cheminform. 2014.
PMID: 24987464
Free PMC article.
Item in Clipboard
Best of both worlds: combining pharma data and state of the art modeling technology to improve in Silico pKa prediction.
Fraczkiewicz R, Lobell M, Göller AH, Krenz U, Schoenneis R, Clark RD, Hillisch A.
Fraczkiewicz R, et al.
J Chem Inf Model. 2015 Feb 23;55(2):389-97. doi: 10.1021/ci500585w. Epub 2014 Dec 16.
J Chem Inf Model. 2015.
PMID: 25514239
Item in Clipboard
Tales from the war on error: the art and science of curating QSAR data.
Waldman M, Fraczkiewicz R, Clark RD.
Waldman M, et al. Among authors: fraczkiewicz r.
J Comput Aided Mol Des. 2015 Sep;29(9):897-910. doi: 10.1007/s10822-015-9865-0. Epub 2015 Aug 20.
J Comput Aided Mol Des. 2015.
PMID: 26290258
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Using Cheminformatics in Drug Discovery.
Lawless MS, Waldman M, Fraczkiewicz R, Clark RD.
Lawless MS, et al. Among authors: fraczkiewicz r.
Handb Exp Pharmacol. 2016;232:139-68. doi: 10.1007/164_2015_23.
Handb Exp Pharmacol. 2016.
PMID: 26318607
Review.
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Modeling ADMET.
Ghosh J, Lawless MS, Waldman M, Gombar V, Fraczkiewicz R.
Ghosh J, et al. Among authors: fraczkiewicz r.
Methods Mol Biol. 2016;1425:63-83. doi: 10.1007/978-1-4939-3609-0_4.
Methods Mol Biol. 2016.
PMID: 27311462
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pK50─A Rigorous Indicator of Individual Functional Group Acidity/Basicity in Multiprotic Compounds.
Fraczkiewicz R, Waldman M.
Fraczkiewicz R, et al.
J Chem Inf Model. 2023 May 22;63(10):3198-3208. doi: 10.1021/acs.jcim.3c00187. Epub 2023 Apr 27.
J Chem Inf Model. 2023.
PMID: 37104727
Free PMC article.
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Can an Amine Be a Weaker and a Stronger Base at the Same Time? Curious Cases of Chameleonic Ionization.
Fraczkiewicz R.
Fraczkiewicz R.
ACS Phys Chem Au. 2023 Aug 31;3(6):512-514. doi: 10.1021/acsphyschemau.3c00029. eCollection 2023 Nov 22.
ACS Phys Chem Au. 2023.
PMID: 38034037
Free PMC article.
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