Information-rich compounds

Currently, there are more than 2400 compounds in the BioPrint dataset. Priority in the selection of compoimds for the BioPrint program has been given to information-rich compounds, for which human clinical data are available. 

The current development plan for BioPrint calls for information-rich compounds, compounds which have human clinical data available. In 2005, 50 new compounds were added to the database, including 41 recently marketed drugs. Additional information-rich compounds are compounds with available animal data. 

Crisman TJ, Jenkins JL, Parker CN, Hill WAG, Bender A, Deng Z, Nettles JH, Davies JW, Ghck M. Plate Cherry Picking a novel semi-sequential screening paradigm for cheaper, faster, information-rich compound selection. J Biomol Screen 2007 12 320-327. 

Many of the sulfur-rich compounds considered in this chapter are unstable reactive species so that important properties such as geometrical structures, vibrational spectra and reaction energies are difficult to obtain experimentally and remain uncertain. In these cases, theory is particularly suited to provide the necessary complementary information to understand and interpret the experimental observations for these systems. 

Similarly, the thermal sensitivity of sulfur allotropes makes mass spectrometry of elemental sulfur and sulfur-rich compounds difficult especially with the conventional electron impact ionization. Nevertheless, valuable information has been obtained by this technique also. 

A more definitive identification may be obtained by combining retention characteristics with more specific information from an appropriate detector. Arguably, the most information-rich HPLC detectors for the general identification problem are the diode-array UV detector, which allows a complete UV spectrum of an analyte to be obtained as it elutes from a column, and the mass spectrometer. The UV spectrum often allows the class of compound to be determined but the... 

The hyphenation of capillary electromigration techniques to spectroscopic techniques which, besides the identification, allow the elucidation of the chemical structure of the separated analytes, such as mass spectrometry (MS) and nuclear magnetic resonance spectroscopy (NMR) has been widely pursued in recent years. Such approaches, combining the separation efficiency of capillary electromigration techniques and the information-rich detection capability of either MS or NMR, are emerging as essential diagnostic tools for the analysis of both low molecular weight and macromolecular compounds. 

Simple compounds polymerize to form information-rich macromolecules DNA, RNA, proteins... 

An alternative to dimension reduction is the use of composite and uncorrelated descriptors that are suitable for the design of information-rich yet low-dimensional chemical spaces. An elegant example is presented by the popular BCUT (Burden-CAS-University of Texas) descriptors (Pearlman and Smith 1998). BCUTs are a set of uncorrelated descriptors that combine information about molecular connectivity, inter-molecular distances, and other molecular properties. BCUT spaces used for many applications are typically only six-dimensional and can frequently be further reduced to 3D representations for visualization purposes by identifying those BCUT axes around which most compounds map. 

Because olfactory receptors can detect a wide array of structural types (in principle, any), the evolution of pheromones has been influenced primarily by ecological factors. First, certain types of chemical compounds can travel great distances and convey information in complex environments, including those that lack light. These compounds can be adapted, through evolution, to the medium within which the animal functions (e.g., water or air). Second, other types of chemicals are sufficiently stable that they can convey information for extended periods terrestrial species benefit most from these. Third, complex structures and/or mixtures of smaller structures can be information-rich and highly specific (i.e., immune to eavesdropping by other species because of the selective nature of olfactory receptors). Finally, products that are readily and naturally produced by... 

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