Tobias Kind, Martin Scholz, Oliver Fiehn.
How Large Is the Metabolome? A Critical Analysis of Data Exchange Practices in Chemistry, PLoS ONE 4(5): e5440
Calculating the metabolome size of species by genome-guided reconstruction of metabolic pathways misses all products from orphan genes and from enzymes lacking annotated genes. Hence, metabolomes need to be determined experimentally. Annotations by mass spectrometry would greatly benefit if peer-reviewed public databases could be queried to compile target lists of structures that already have been reported for a given species. We detail current obstacles to compile such a knowledge base of metabolites.
Franco Lombardo, R. Scott Obach, Marina Y. Shalaeva, and Feng Gao.
Prediction of Human Volume of Distribution Values for Neutral and Basic Drugs. 2. Extended Data Set and Leave-Class-Out Statistics, J. Med. Chem., 2004, 47(5), 1242-1250
In all, 120 compounds, their VDss (volume-of-distribution in steady-state) Fu (fraction unbound in human plasma) values have been given. The same have been provided here in .sdf and .txt files.
Zhao YH, Abraham MH, Le J, Hersey A, Luscombe CN, Beck G, Sherborne B, and Cooper I.
Rate-limited Steps of Human Oral Absorption and QSAR Studies, Pharm Res., 2002, 19(10), 1446-57
Hua Wang, Wenjian Sun, Junsheng Zhang, Xiaohui Yang, Tao Lin and Li Ding.
Desorption corona beam ionization source for mass spectrometry, Analyst, 2010, 135, 688.
Debashish Banerjee, Sham A. Hassarajani, Biswanath Maity, Geetha Narayan, Sandip K. Bandyopadhyay and Subrata Chattopadhyay.
Comparative healing property of kombucha tea and black tea against indomethacin-induced gastric ulceration in mice: possible mechanism of action, Food Funct., 2010, 1, 284.
R. Busquim e Silva, M. S. Kazimi and P. Hejzlar.
Nuclear fuel recycling: National and regional options for the US nuclear energy system, Energy Environ. Sci., 2010, 3, 996.
Benedetta Carlotti, Domenico Fuoco and Fausto Elisei.
Fast and ultrafast spectroscopic investigation of tetracycline derivatives in organic and aqueous media, Phys. Chem. Chem. Phys., 2010, 12, 15580.
Srinath Thirumalairajan, Brandi Mahaney and Stephen L. Bearne.
Interrogation of the active site of OMP decarboxylase from Escherichia coli with a substrate analogue bearing an anionic group at C6, Chem. Commun., 2010, 46, 3158.