Information modeling

Although the most important, the electrostatic potential is not only the quantity which when mapped onto an electron density surface may provide useful chemical information. Maps of certain key molecular orbitals, in particular, the HOMO and LUMO, may also lead to informative models. Consider, for example, a map of the (absolute) value of the lowest-unoccupied molecular orbital (LUMO) in cyclohexanone, two views of which are shown below. 

Graphical User Interfaces Informing Models Prospective Sources Retrospective Sources Expert Opinion Robustness (What-If Analyses)... 

That expectation was not borne out within genetics, it fell foul of what has aptly been called the unexpected complexity of eukaryotic genetics (Watson etal., 1992). Starting in the 1970s, five sets of developments destroyed the simple informational model of the genome in molecular biology 18... 

Jim, S. (2000) The development of bone cholesterol 813C values as a new source of palaeodietary information models of its use in conjunction with bone collagen and apatite 813C values. PhD thesis, University of Bristol. 

There is a need for information-modeling tools, which will become increasingly important for supporting integration problems as well as teamwork. 

The thing to keep in mind is that when a system action occurs, it may affect several objects simultaneously. E.g. deleteMember may have the effect of marking lost any and every book held by that member. It is as if the operations are broadcast simultaneously to all the objects inside the system, some of which take notice. The job of design can be seen as one of enhancing the performance of this mechanism, and of deciding how the information modelled as these objects will really be represented. 

The SPL specification is a document markup standard that specifies the structure and semantics for the regulatory requirements and content of product labeling. The SPL is derived from the HL7 clinical document architecture (CDA), which specifies the structure and semantics of "clinical documents" for the purpose of exchange. This specification includes a detailed descriphon of the information model for structured product labeling objects as well as the XML representahon of that model. The information model is based on the HL7 reference informahon model (RIM) and uses the HL7 Version 3 Data Types, (see footnote ) This version of the specificahon focuses on drug product labeling. 

Consider a molecular structure, which is the most important unifying information model in chemistry. Molecular structures appear in knowledgebases that represent catalogs of commercially available chemicals, pharmacology of named drugs, natural sources of bioactive molecules, protein-ligand interactions, measured molecular bioactivities, metabolic pathways, abstracted research literature, databases of synthetic reactions, and so on. 

BRANT AND CHRIST Reolistw (informational Modeling of Carbof drates 43... 

Simulated navigation based on unreliable sources of information (Models on pigeon homing. Part 1). Journal of TheoreticalBiology 137,1-19. 

Maps of key molecular orbitals may also lead to informative models. The most popular and (to date) most important of these is the so-called LUMO map , in which the (absolute value) of the lowest-unoccupied molecular orbital (the LUMO) is mapped onto a size surface. 

Sciabola, S., Stanton, R. V., Wittkopp, S., et al. (2008) Predicting kinase selectivity profiles using Free-Wilson QSAR analysis. J Chem Inform Model 48(9), 1851-1867. 

G. S. Omenn, S. Stuebbe, and L. B. Lave, Predictions of Rodent Carcinogenicity Testing Results Interpretation in Light of the Lave-Omenn Value-of-Information Model, Mol. Carcinog. 14 (1995) 57-45. 

An informative model for contact angle hysteresis is obtained by postulating the surface... 

OK, fine you say. So far we are treating the extended chain like a giant molecule and we are still stuck with drawing in 1023 levels for a mole of H atoms. In the manner of Hoffmann, we would like to have a detailed and informative model that we can use in discussions of the electronic properties of solids without dealing explicitly with all these levels. In addition, we want to emphasize connections between clusters (molecules) and extended systems (solid state). So let s dig around in this band a little bit more and see if we can eliminate the necessity of talking about 1023 orbitals in order to discuss and rationalize properties of extended systems. 

The results surveyed in Fig. 8.3, p. 183, prove that the two-moment information model provides a robust, physically valid description of those primitive hydrophobic hydration free energies, with the additional observation that highly specific default models, particularly the hard-sphere default model, are less successful for that purpose. 

Figure 8.9 Variation of the entropy convergence temperature with increasing hard-sphere radius. The thin solid line is the convergence temperature determined under the assumption that the heat capacity is independent of temperature, and the thick solid line is the exact entropy convergence temperature for spheres smaller than R < (Tww/2 (Ashbaugh and Pratt, 2004). The dashed line smoothly interpolates between the exact and constant heat capacity curves at 1.25 A and 3.3 A, respectively. The filled circle indicates the entropy convergence temperature of a methane-sized solute (7), = 382K). The open circle indicates the entropy convergence temperature based on the information model = 420 K) (Ashbaugh and Pratt, 2004).

Two characteristics of liquid water that are relevant to the present answer are the equation of state characteristics shown in Figs. 8.11 and 8.12. The isothermal compressibilities shown in Fig. 8.11 indicate that water is stiffer than organic solvents, and that the stiffness is only weakly temperature-dependent. We don t propose here a detailed explanation of that stiffness - it is due to intermolecular interactions among solvent molecules, hydrogen bonding in the case of liquid water (Debenedetti, 2003) - but the present empirical theory of hydrophobicity merely exploits those results. This stiffness is the principal determinant of the low solubility of inert gases in liquid water. In the simplest information models this stiffness, and its temperature dependence, is expressed by the experimental n (n — l))o, which is distinctive of liquid water. 

The main characterizing strategies are the multivariate approach to the problem, searching for relevant information, model validation to build models with predictive power, comparison of the results obtained by using different methods, and definition and use of indices capable of measuring the quality of extracted information and the obtained models. 

The Purdue Ontology for Pharmaceutical Engineering (POPE) was developed to address the information modeling needs mentioned previonsly. POPE includes several smaller interrelated ontologies the Purdue Ontology for Material Entities (POME)... 

Y. Naka, H. Seki, S. Hoshino, and K. Kawamura, 2007, Information Model And Technological Information - Infrastructure For Plant Life Cycle Engineering, ICheaP-8 The eight International Conference on Chemical Process Engineering. 

Toxicant exposure is a potentially important exogenous lethal stimulus, and there has consequently been a notable recent increase in the study of cell death in toxicological research. The importance of fish as sentinels of environmental health makes them an interesting and potentially informative model for the study of cell death in toxicology, using both in vivo and in vitro approaches. We discuss recent developments in this field in more detail below (see section III). 

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