A High-Resolution Shape-Fragment MEDLA Database for Toxicological Shape Analysis of PAHs
- 1 January 1996
- journal article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 36 (3) , 602-611
- https://doi.org/10.1021/ci9501610
Abstract
No abstract availableKeywords
This publication has 22 references indexed in Scilit:
- Application of the shape group method to conformational processes: Shape and conjugation changes in the conformers of 2‐phenyl pyrimidineJournal of Computational Chemistry, 1995
- Toward similarity measures for macromolecular bodies: Medla test calculations for substituted benzene systemsJournal of Computational Chemistry, 1995
- A new computational microscope for molecules: High resolution MEDLA images of taxol and HIV-1 protease, using additive electron density fragmentation principles and fuzzy set methodsJournal of Mathematical Chemistry, 1995
- Macromolecular density matrices and electron densities with adjustable nuclear geometriesJournal of Mathematical Chemistry, 1995
- Ab Initio Quality Electron Densities for Proteins: A MEDLA ApproachJournal of the American Chemical Society, 1994
- Realistic, detailed images of proteins and tertiary structure elements: ab initio quality electron density calculations for bovine insulinCanadian Journal of Chemistry, 1994
- DEFINITION OF TYPE I and TYPE II PHOTOSENSITIZED OXIDATIONPhotochemistry and Photobiology, 1991
- Shape group studies of molecular similarity: Shape groups and shape graphs of molecular contour surfacesJournal of Mathematical Chemistry, 1988
- Biologically active dihydrodiol metabolites of polycyclic aromatic hydrocarbons structurally related to the potent carcinogenic hydrocarbon 7,12-dimethylbenz[a]anthraceneJournal of Medicinal Chemistry, 1988
- THE RELATIONSHIP BETWEEN CARCINOGENIC ACTIVITIES OF POLYCYCLIC AROMATIC HYDROCARBONS AND THEIR SINGLET, TRIPLET, AND SINGLET‐TRIPLET SPLITTING ENERGIES AND PHOSPHORESCENCE LIFETIMESPhotochemistry and Photobiology, 1977