Chemistry Reference
In-Depth Information
Verma, J., V.M. Khedkar, E.C. Coutinho. 2010. 3D-QSAR in drug design: A review.
Curr. Top.
Med. Chem.
10(1):95-115.
Weber, A., M. Böhm, C.T. Supuran, A. Scozzafava, C.A. Sotriffer, and G. Klebe. 2006.
3D
QSAR selectivity analyses of carbonic anhydrase inhibitors: Insights for the design of
isozyme-selective inhibitors.
J. Chem. Inf. Model.
6(46):2737-2760.
Wellington, K.W., P.T. Kaye, and G.M. Watkins. 2008. Designer ligands. Part 14. Novel
Mn(lI), Ni(II) and Zn(II) complexes of benzamide- and biphenyl-derived ligands.
Arkivoc
17:248-264.
Zborowski, K., R. Grybos, and L.M. Proniewicz. 2005. Theoretical studies on the aromaticity
of selected hydroxypyrones and their cations and anions. Part 1: Aromaticity of hetero-
cyclic pyran rings.
J. Phys. Org. Chem
. 18:250-254.
Zhang, T., Y.-M. Jia, S.-J. Yan, C.-Y. Yu, and Z.-T. Huang. 2009. Synthesis of BF
2
complex of
3-methylthio enaminones.
Arkivoc
14:156-170.
Zhu, F., and D.K. Agrafiotis. 2007. A self-organizing superposition (SOS) algorithm for con-
formational sampling.
J. Comput. Chem.
28:1234-1239.
APPENDIX: LIST OF PRECLAV WHOLE MOLECULE DESCRIPTORS
•
Number of atoms
•
Molecular mass
•
Number of H, C, N, O, F, Cl, Br, I, S and P atoms
•
Percentage of H, C, N, O, F, Cl, Br, I, S and P atoms
•
Number of bonds
•
Number of weak, single, single-conjugated, aromatic, double, and triple bonds
•
Percentage of weak, single, single-conjugated, aromatic, double, and triple
bonds
•
Minimum, average, and maximum aromaticity of aromatic chemical bonds
•
Number of O-H, N-H, S-H, C-O, C-N, and N-O single or weak bonds
•
Number of C-C, C-O, C-N, and N-O aromatic bonds
•
Number of C-C, C-O, C-N, and N-O double bonds
•
Number of C-C and C-N triple bonds
•
Sum of bond orders
•
Average bond order (all bonds)
•
Average bond order (bonds of heavy atoms)
•
Average bond order (bonds of N, O, S, and P atoms)
•
Maximum value of bond orders
•
Maximum bond order in C-C bonds
•
Maximum bond order in C-A or A-A bonds (A = heteroatom)
•
Average bond order in C-C bonds
•
Average bond order in C-A or A-A bonds (A = heteroatom)
•
Maximum value of coordination (carbon atoms)
•
Maximum value of coordination (heteroatoms)
•
Minimum, average, and maximum distance between O atoms
•
Minimum, average, and maximum distance between N atoms
•
Minimum, average, and maximum distance between O or N atoms
•
Minimum, average, and maximum distance between OH/NH chemical
groups
