Pg. Mezey et al., A HIGH-RESOLUTION SHAPE-FRAGMENT MEDLA DATABASE FOR TOXICOLOGICAL SHAPE-ANALYSIS OF PAHS, Journal of chemical information and computer sciences, 36(3), 1996, pp. 602-611
Citations number
45
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
A new, high-resolution shape-fragment database has been developed for
computing nb initio quality molecular electron densities for polyaroma
tic hydrocarbons (PAHs) which play a significant role as toxicants in
the environment. Using the new PAH electron density fragment database
and the Molecular Electron Density Lego Assembler (MEDLA) method, one
can generate detailed and reliable electron densities for virtually an
y of the PAH molecules. Accurate electron density shape representation
s for these molecules is essential in the study of detailed shape-toxi
city correlations. One of our goals is to investigate the potential of
detailed molecular shape analysis as a predictive tool in toxicologic
al risk assessment. In this study we report the results of the first p
hase of the study: the construction and testing of a high quality shap
e-fragment database for PAHs.