SADB5 sample

SADB5 subset (CSV table)
SADB5 subset (SMILES)
SADB5 subset (RDF)

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.

References (PDF format)

[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

[8] Marius Olaha, Cristian Bologaa and Tudor I. Oprea. An automated PLS search for biologically relevant QSAR descriptors, 2004