||Modified Molecular Charge Similarity Indices for Choosing Molecular Analogues (Journal Version).
Richard, A. M. ;
Rabinowitz, J. R. ;
||Health Effects Research Lab., Research Triangle Park, NC.
Molecular properties ;
Structure-activity relationship ;
Molecular structure ;
Methy ether ;
Electron distribution ;
Charge density ;
Sulfur organic compounds ;
Molecular charge similarity index ;
||Most EPA libraries have a fiche copy filed under the call number shown. Check with individual libraries about paper copy.
||Towards the goal of defining a molecular charge similarity index which best quantifies the concept of molecular similarity as it relates to biological activity, the authors have evaluated a variety of definitions of the molecular charge distribution function, sigma, for use in the charge similarity index formalism. Spatially distributed nuclear charges are incorporated into electron distribution functions to approximately account for the screening of core electronic charge and to model the net effect of the total charge distribution in a manner that better reflects the inherent relation to the molecular electrostatic potential. The resulting charge similarity indices are evaluated based on their sensitivity to relative molecule displacement and their ability to meaningfully group or order a simple set of molecular structures: CH3CH2CH3, CH3OCH3 and CH3SCH3.
||Pub. in International Jnl. of Quantum Chemistry, v31 p309-323 1987.
|NTIS Title Notes
||Reprint: Modified Molecular Charge Similarity Indices for Choosing Molecular Analogues (Journal Version).
||PC A03/MF A01