E information had 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’ facts Radka SvobodovVaekovand Stanislav Geidl wish it to be recognized that, in a r a their opinion, the first two authors must be regarded as joint Initial Authors. Acknowledgements This perform 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.) in the European Regional Development Fund and by the EU Seventh Framework Programme below the “Capacities” specific programme (Contract No. 286154 to J.K.). C.M.I. and D.S. would prefer to thank Brno City Municipality for the economic assistance offered to them by way of the plan Brno Ph.D. Talent. This operate was also supported in element 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, offered beneath the programme “Projects of Massive Infrastructure for Study, Development, and Innovations” (LM2010005) is highly appreciated.1089706-28-4 Data Sheet Also the access towards the CERITSC computing facilities supplied below the programme Center CERIT Scientific Cloud, element from the Operational System Analysis and Improvement for Innovations, reg. no. CZ. 1.05/3.two.00/08.0144 is acknowledged. Author particulars 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. 2 Skaggs College of Pharmacy and Pharmaceutical Sciences, University of California, 9500 Gilman Drive, MC 0657, San Diego, USA.More filesAdditional file 1: Table S1a. The list from the phenol molecules, which includes their names, NCS numbers, CAS numbers and experimental pKa values. Extra file 2: Molecules. The SDF files together with the structures on the molecules as well as their dissociated forms. Additional file three: Table S1b. The list on the carboxylic acid molecules, like their names, NCS numbers, CAS numbers and experimental pKa values.SvobodovVaekovet al. Journal of Cheminformatics 2013, five: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 speedy technique for pKa determination of drugs utilizing 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 components.Formula of Furo[3,2-c]pyridine TrAC 2007, 26(11):1043061.PMID:33570717 three. 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. five. 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 Techniques. 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.
