SPROUT is a new computer program for constrained structure generation that is designed to generate molecules for a range of applications in molecular recognition. It uses artificial intelligence techniques to moderate the combinatorial explosion that is inherent in structure generation. The program is presented here for the design of enzyme inhibitors. Structure generation is divided into two phases: (i) primary structure generation to produce molecular graphs to fit the steric constraints; and (ii) secondary structure generation which is the process of introducing appropriate functionality to the graphs to produce molecules that satisfy the secondary constraints, e.g., electrostatics and hydrophobicity. Primary structure generation has been tested on two enzyme receptor sites; the p-amidino-phenyl-pyruvate binding site of trypsin and the acetyl pepstatin binding site of HIV-1 protease. The program successfully generates structures that resemble known substrates and, more importantly, the predictive power of the program has been demonstrated by its ability to suggest novel structures.

SPROUT is a computer program for constrained structure generation. It is designed to generate molecules for a range of applications in molecular recognition. The program uses a number of approximations that enable a wide variety of diverse structures to be generated. Practical use of the program is demonstrated in two examples. The first demonstrates the ability of the program to generate candidate inhibitors for a receptor site of known 3D structure, specifically the GDP binding site of p21. In the second example, structures are generated to fit a pharmacophore hypothesis that models morphine agonists.

In this study, we aimed to evaluate the relationship between individual total exposure to air pollution and airway changes in a group of 51 wheezing children.Respiratory status was assessed four times (January 2006, June 2006, January 2007 and June 2007) during a 1-week period through a standardised questionnaire, spirometry, exhaled nitric oxide fraction and pH in exhaled breath condensate (EBC). Concentrations of particles with a 50% cut-off aerodynamic diameter of 10 µm (PM10), O3, NO2and volatile organic compounds were estimated through direct measurements with anad hocdevice or air pollution modelling in the children's schools and at their homes in the same 4 weeks of the study. For each child, total exposure to the different air pollutants was estimated as a function of pollutant concentrations and daily activity patterns.Increasing total exposure to PM10, NO2, benzene, toluene and ethylbenzene was significantly associated with a decrease of forced expiratory volume in 1 s (FEV1) and with an increase of change in FEV1. Increasing exposure to NO2and benzene was also related to a significant decrease of FEV1/forced vital capacity. Increasing exposure to PM10, NO2, benzene and ethylbenzene was associated with acidity of EBC.This study suggests an association in wheezing children between airway changes and total exposure to air pollutants, as estimated by taking into account the concentration in the various microenvironments attended by the children.

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To make the analysis of infrared (IR) spectra accessible to students who are blind and visually impaired (BVI), the visual information of the spectra was converted into nonspeech sounds using the open-source programs JDXview v0.2 and CSV to MIDI converter. In the sonified infrared spectra (SIRS), time is used as a spectral frequency indicator, and the range of the selected musical instrument frequencies is correlated with the intensity of the corresponding band absorptions. To simplify the identification of the absorption bands in the SIRS, seven audible distinguishable time markers were added: at the beginning, 3000, 2500, 2000, 1500, 1000 cm −1 , and at the end. This approach allows the fast identification of typical functional groups, or a set of frequencies related to a particular structural pattern in a molecule. By conveying IR spectral data, SIRS will aid BVI students' chemical education; SIRS can be used either for distance learning or in classroom activities.