Downloads
WOMBAT samples
H1antagrdf
is the RDF (ISIS Base, ASCII) file for a sample set of 341 Histamine-1 receptor
antagonists, as indexed in WOMBAT.
H1antagdb is the local
ISIS database (binary) file for a sample set of 341 Histamine-1 receptor antagonists,
as indexed in WOMBAT
H1antagtable is the
Excel spreadsheet (SMILES, no 2D structures) for a sample set of 341 Histamine-1
receptor antagonists, as indexed in WOMBAT
ChemGPS Patent Aplication
J. Gottfries and T.I. Oprea. N-Dimensional Modelling of Objects Within A Hypervolume. Patent application EP1145160, filed Nov. 27, 1998, available from the European Patent Office.
[1]
T. I. Oprea and J. Gottfries. Chemography: The Art of Chemical Space Navigation.
J. Comb. Chem., 3:157-166, 2001
[2] T.
I. Oprea, I. Zamora and A. L. Ungell. Pharmacokinetically based mapping device
for chemical space navigation. J. Comb. Chem., 4:258-266, 2002
[3] S. J. Teague,
A. M. Davis, P. D. Leeson and T. I. Oprea. The Design of Leadlike Combinatorial
Libraries. Angew. Chem. Int. Ed., 38:3743-3748, 1999. German version: Angew.
Chem., 111:3962-3967, 1999
[4]
T.I. Oprea, A.M. Davis, S.J. Teague, and P.D. Leeson. Is there a difference
between leads and drugs? A historical perspective. J. Chem. Inf. Comput. Sci.,
41:1308-1315, 2001
[5] T. I. Oprea.
Lead structure searching: Are we looking at the appropriate property? J. Comput.-Aided
Mol. Design, 16:325-334, 2002
[6] T.
I. Oprea. Lead Discovery Oriented Virtual Screening: A Viewpoint. Molecules,
7:51-62, 2002
[7] I.
Zamora, T.I. Oprea, G. Cruciani, M. Pastor and A.-L. Ungell. Surface descriptors
for protein-ligand affinity prediction. J. Med. Chem., 46:25-33, 2003