E information have been analyzed and interpreted by RSV, SG, CMI and JK. The manuscript was written by RSV and SG in cooperation with JK and CMI, and reviewed by all authors. Authors’ information and facts Radka SvobodovVaekovand Stanislav Geidl wish it to become identified that, within a r a their opinion, the first two authors need to be regarded as joint First Authors. Acknowledgements This operate was supported by the Ministry of Education on the Czech Republic (LH13055), by the European Community’s Seventh Framework Programme (CZ.1.05/1.1.00/02.0068 to J.K. and R.S.V.) from the European Regional Development Fund and by the EU Seventh Framework Programme under the “Capacities” particular programme (Contract No. 286154 to J.K.). C.M.I. and D.S. would like to thank Brno City Municipality for the economic help supplied to them via the system Brno Ph.D. Talent. This function was also supported in component by NIH grants R01 GM071872, U01 GM094612, and U54 GM094618 to R.A.. The access to computing and storage facilities owned by parties and projects contributing for the National Grid Infrastructure MetaCentrum, provided below the programme “Projects of Significant Infrastructure for Investigation, Development, and Innovations” (LM2010005) is hugely appreciated.Price of 2-Bromo-5-fluoro-4-nitropyridine Also the access to the CERITSC computing facilities supplied beneath the programme Center CERIT Scientific Cloud, portion of the Operational Program Study and Improvement for Innovations, reg. no. CZ. 1.05/3.2.00/08.0144 is acknowledged. Author specifics 1 National Centre for Biomolecular Analysis, Faculty of Science and CEITEC Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00 BrnoBohunice, Czech Republic. two Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, 9500 Gilman Drive, MC 0657, San Diego, USA.More filesAdditional file 1: Table S1a. The list on the phenol molecules, which includes their names, NCS numbers, CAS numbers and experimental pKa values. Further file 2: Molecules. The SDF files with all the structures on the molecules as well as their dissociated types. Additional file 3: Table S1b. The list with the carboxylic acid molecules, such as their names, NCS numbers, CAS numbers and experimental pKa values.SvobodovVaekovet al. Journal of Cheminformatics 2013, 5:18 a r a http://www.jcheminf.com/content/5/Page 14 ofReceived: 16 November 2012 Accepted: 27 March 2013 Published: 10 AprilReferences 1. Ishihama Y, Nakamura M, Miwa T, Kajima T, Asakawa N: A fast strategy for pKa determination of drugs working with pressureassisted capillary electrophoresis with photodiode array detection in drug discovery. J Pharm Sci 2002, 91(4):93342. two. BabiS, Horvat A J, PavloviD M, Ka telanMacan M: Determination of c c s pKa values of active pharmaceutical ingredients.Fmoc-D-beta-indanylglycine web TrAC 2007, 26(11):1043061.PMID:28038441 3. Manallack D: The pKa distribution of drugs: application to drug discovery. Perspect Med Chem 2007, 1:258. 4. Wan H, Ulander J: Highthroughput pKa screening and prediction amenable for ADME profiling. Professional Opin Drug Metabx Toxicol 2006, 2:13955. 5. Cruciani G, Milletti F, Storchi L, Sforna G, Goracci L: In silico pKa prediction and ADME profiling. Chem Biodivers 2009, six(11): 1812821. six. Comer J, Tam K: Pharmacokinetic Optimization in Drug Investigation: Biological, Physicochemical, and Computational Methods. Switzerland: WileyVCH. Verlag Helvetica Chimica Acta, Postfach, CH8042 Zurich; 2001. 7. Klebe G: Current developments in structurebased drug design and style. J Mol Med 2000, 78:26981. 8. Lee AC, Crippen G.
