       Document 0129
 DOCN  M9630129
 TI    Applications of momentum-space similarity.
 DT    9603
 AU    Measures PT; Mort KA; Allan NL; Cooper DL; School of Chemistry,
       University of Bristol, Cantocks Close, U.K.
 SO    J Comput Aided Mol Des. 1995 Aug;9(4):331-40. Unique Identifier :
       AIDSLINE MED/96058697
 AB    Momentum-space similarity indices were used in studies linking chemical
       structure to observed activity. These included (a) the biological
       activity of various molecules that are of interest due to their capacity
       for HIV inhibition; and (b) the hyperpolarisabilities of series of
       conjugated molecules. Study (a) included comparisons of the total
       valence densities of different molecules or the densities associated
       with particular molecular fragments. Study (b) involved, for each
       molecule, a comparison of the momentum-space densities of the highest
       occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals. The
       momentum-space approach, which is most sensitive to features of the
       long-range valence electron density, turned out to be particularly
       useful for cases such as these, in which the physical property or
       biological activity has no obvious dependence on the bonding topology of
       the molecules.
 DE    Antiviral Agents/CHEMISTRY/PHARMACOLOGY  *Computer Simulation
       Computer-Aided Design  Drug Design  HIV-1/DRUG EFFECTS/ENZYMOLOGY
       *Models, Chemical  Phospholipids/CHEMISTRY/PHARMACOLOGY  Quantum Theory
       Reverse Transcriptase Inhibitors/CHEMISTRY/PHARMACOLOGY
       *Structure-Activity Relationship  JOURNAL ARTICLE

       SOURCE: National Library of Medicine.  NOTICE: This material may be
       protected by Copyright Law (Title 17, U.S.Code).

