-
1
-
-
85019815656
-
-
SciFinder, are available from the American Chemical Society
-
Chemical Abstracts online and its search module, SciFinder, are available from the American Chemical Society, http://www.cas.org/SCIFINDER/ 2004.
-
(2004)
Chemical Abstracts online and its search module
-
-
-
3
-
-
85019774870
-
The Spresi Database is available from InfoChem GmbH
-
München, Information Systems
-
The Spresi Database is available from InfoChem GmbH, München, http://www.spresiweb.de/andfromDaylightChemical Information Systems, http://www.daylight.com/products/databases/Spresi.html.
-
-
-
-
4
-
-
85019776706
-
MDDR is available from MDL Information Systems
-
MDDR is available from MDL Information Systems, http://www.mdli.com/products/finders/databasefinder/andfromProusSciencePublishers,http://www.prous.com/index.html.
-
-
-
-
5
-
-
85019793042
-
WDI, the Derwent World Drug Index, is available from Derwent Publications Ltd
-
WDI, the Derwent World Drug Index, is available from Derwent Publications Ltd., http://thomsonderwent.com/products/lr/wdi/andfromDaylightChemicalInformation Systems,http://www.daylight.com/products/databases/WDI.html.
-
-
-
-
6
-
-
85019776699
-
The Current Patents Fast Alert database is available from Current Patents Ltd
-
London, UK
-
The Current Patents Fast Alert database is available from Current Patents Ltd., London, UK, http://www.current-patents.com/.
-
-
-
-
8
-
-
85019800394
-
The Physician Desk Reference is produced by Thomson Healthcare
-
The Physician Desk Reference is produced by Thomson Healthcare, 2003, ISBN 1-56363-472-4, and is available online at http://www.pdr.net/.
-
(2003)
-
-
-
9
-
-
3342907009
-
Exploring the chemogenomic knowledge space with annotated chemical libraries
-
SAVCHUK, N.P., BALAKIN, K.V., and TKACHENKO, S.E. Exploring the chemogenomic knowledge space with annotated chemical libraries. Curr. Opin. Chem. Biol. 2004, 8, 412-417.
-
(2004)
Curr. Opin. Chem. Biol
, vol.8
, pp. 412-417
-
-
Savchuk, N.P.1
Balakin, K.V.2
Tkachenko, S.E.3
-
10
-
-
85019799576
-
1 is available from Sunset Molecular Discovery
-
Santa Fe, NM, from Metaphorics LLC, Santa Fe, NM, New Mexico
-
WOMBAT 2004. 1 is available from Sunset Molecular Discovery, Santa Fe, NM, http://www.sunsetmolecular.com from Metaphorics LLC, Santa Fe, NM, New Mexico, http://www.metaphorics.com/.
-
(2004)
-
-
-
11
-
-
0023965741
-
SMILES 1. Introduction and encoding rules
-
WEININGER, D. SMILES 1. Introduction and encoding rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
-
(1988)
J. Chem. Inf. Comput. Sci
, vol.28
, pp. 31-36
-
-
Weininger, D.1
-
12
-
-
0024664539
-
SMILES 2. Algorithm for generation of unique SMILES notation
-
WEININGER, D., WEININGER, A., and WEININGER, J.L. SMILES 2. Algorithm for generation of unique SMILES notation. J. Chem. Inf. Comput. Sci. 1989, 29, 97-101.
-
(1989)
J. Chem. Inf. Comput. Sci
, vol.29
, pp. 97-101
-
-
Weininger, D.1
Weininger, A.2
Weininger, J.L.3
-
16
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
LIPINSKI, C.A., LOMBARDO, F., DOMINY, B.W., and FEENEY, P.J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliv. Rev. 1997, 23, 3-25.
-
(1997)
Adv. Drug Deliv. Rev
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
17
-
-
24544469216
-
Estimating LogPoct from structures
-
LEO, A. Estimating LogPoct from structures. Chem. Rev. 1993, 5, 1281-1306.
-
(1993)
Chem. Rev
, vol.5
, pp. 1281-1306
-
-
Leo, A.1
-
18
-
-
0035470283
-
Prediction of aqueous solubility of organic compounds by the general solubility equation (GSE)
-
RAN, Y., JAIN, N., and YALKOWSKY, S.H. Prediction of aqueous solubility of organic compounds by the general solubility equation (GSE). J. Chem. Inf. Comput. Sci. 2001, 41, 1208-1217.
-
(2001)
J. Chem. Inf. Comput. Sci
, vol.41
, pp. 1208-1217
-
-
Ran, Y.1
Jain, N.2
Yalkowsky, S.H.3
-
19
-
-
85019822664
-
Chemoinformatics in lead discovery
-
OPREA, T.I. (Ed.). Wiley-VCH, Weinheim
-
OPREA, T.I. Chemoinformatics in lead discovery. In Chemoinformatics in Drug Discovery, OPREA, T.I. (Ed.). Wiley-VCH, Weinheim, 2004, 25-41.
-
(2004)
Chemoinformatics in Drug Discovery
, pp. 25-41
-
-
Oprea, T.I.1
-
20
-
-
0038653828
-
-
13th edition. Merck & Co. Inc, Rahway, NJ
-
O'NEIL, M.J. Merck Index, 13th edition. Merck & Co. Inc, Rahway, NJ, 2001.
-
(2001)
Merck Index
-
-
O'Neil, M.J.1
-
21
-
-
84863512441
-
On the propagation of errors in the QSAR literature
-
FORD, M., LIVINGSTONE, D., DEARDEN, J., and VAN DE WATERBEEMD, H. (Eds). Blackwell Publishing, New York
-
OPREA, T.I., OLAH, M., OSTOPOVICI, L., RAD, R., and MRACEC, M. On the propagation of errors in the QSAR literature. In EuroQSAR 2002 - Designing Drugs and Crop Protectants: Processes, Problems and Solutions, FORD, M., LIVINGSTONE, D., DEARDEN, J., and VAN DE WATERBEEMD, H. (Eds). Blackwell Publishing, New York, 2003, 314-315.
-
(2003)
EuroQSAR 2002 - Designing Drugs and Crop Protectants: Processes, Problems and Solutions
, pp. 314-315
-
-
Oprea, T.I.1
Olah, M.2
Ostopovici, L.3
Rad, R.4
Mracec, M.5
-
23
-
-
0542380422
-
The CoMFA steroids as a benchmark dataset for development of 3D-QSAR methods
-
Recent Advances, KUBINYI, H., FOLKERS, G., and MARTIN, Y.C. (Eds). Kluwer/ESCOM, Dordrecht, Netherlands
-
COATS, E.A. The CoMFA steroids as a benchmark dataset for development of 3D-QSAR methods. In 3D QSAR in Drug Design, Vol. 3, Recent Advances, KUBINYI, H., FOLKERS, G., and MARTIN, Y.C. (Eds). Kluwer/ESCOM, Dordrecht, Netherlands, 1998, 199-213.
-
(1998)
3D QSAR in Drug Design
, vol.3
, pp. 199-213
-
-
Coats, E.A.1
-
24
-
-
0033019570
-
A 3D-QSAR analysis of in vitro binding affinity and selectivity of 3-izoxazolylsulfonylaminothiophenes as endothelin receptor antagonists
-
CHEN, Q., WU, C., MAXWELL, D., KRUDY, G.A., DIXON, R.A.F., and YOU, T.J. A 3D-QSAR analysis of in vitro binding affinity and selectivity of 3-izoxazolylsulfonylaminothiophenes as endothelin receptor antagonists. Quant. Struct.-Act. Relat. 1999, 18, 124-133.
-
(1999)
Quant. Struct.-Act. Relat
, vol.18
, pp. 124-133
-
-
Chen, Q.1
Wu, C.2
Maxwell, D.3
Krudy, G.A.4
Dixon, R.A.F.5
You, T.J.6
-
25
-
-
0030943903
-
Discovery of TBC11251, a potent, long acting, orally active endothelin receptor-A selective antagonist
-
WU, C., CHAN, M.F., STAVROS, F., RAJU, B., OKUN, I., MONG, S., KELLER, K.M., BROCK, T., KOGAN, T.P., and DIXON, R.A.F. Discovery of TBC11251, a potent, long acting, orally active endothelin receptor-A selective antagonist. J. Med. Chem. 1997, 40, 1690-1697.
-
(1997)
J. Med. Chem
, vol.40
, pp. 1690-1697
-
-
Wu, C.1
Chan, M.F.2
Stavros, F.3
Raju, B.4
Okun, I.5
Mong, S.6
Keller, K.M.7
Brock, T.8
Kogan, T.P.9
Dixon, R.A.F.10
-
26
-
-
0031006108
-
Structure-activity relationships of N2-aryl-3-(isoxazolylsulfamoyl)-2- thiophenecarboxamides as selective endothelin receptor-A antagonists
-
WU, C., CHAN, M.F., STAVROS, F., RAJU, B., OKUN, I., and CASTILLO, R.S. Structure-activity relationships of N2-aryl-3-(isoxazolylsulfamoyl)-2- thiophenecarboxamides as selective endothelin receptor-A antagonists. J. Med. Chem. 1997, 40, 1682-1689.
-
(1997)
J. Med. Chem
, vol.40
, pp. 1682-1689
-
-
Wu, C.1
Chan, M.F.2
Stavros, F.3
Raju, B.4
Okun, I.5
Castillo, R.S.6
-
27
-
-
0031466773
-
Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 2. Applications
-
SO, S.S. and KARPLUS, M. Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 2. Applications. J. Med. Chem. 1997, 40, 4360-4371.
-
(1997)
J. Med. Chem
, vol.40
, pp. 4360-4371
-
-
So, S.S.1
Karplus, M.2
-
28
-
-
0025021572
-
1-(Substituted-benzyl)imidazole-2(3H)thione inhibitors of dopamine β-hydroxylase
-
BURKE, B.J. and HOPFINGER, A.J. 1-(Substituted-benzyl)imidazole-2(3H)thione inhibitors of dopamine β-hydroxylase. J. Med. Chem. 1990, 33, 274-281.
-
(1990)
J. Med. Chem
, vol.33
, pp. 274-281
-
-
Burke, B.J.1
Hopfinger, A.J.2
-
29
-
-
0034010498
-
Multi-conformational ligand representation in 4D-QSAR: Reducing the bias associated with ligand alignment
-
VEDANI, A., MCMASTERS, D.R., and DOBLER, M. Multi-conformational ligand representation in 4D-QSAR: Reducing the bias associated with ligand alignment. Quant. Struct.-Act. Relat. 2000, 19, 149-161.
-
(2000)
Quant. Struct.-Act. Relat
, vol.19
, pp. 149-161
-
-
Vedani, A.1
McMasters, D.R.2
Dobler, M.3
-
30
-
-
0031048074
-
Structurebased design of new constrained cyclic agonists of the cholecystokinin CCK-B receptor
-
BLOMMAERT, A.G.S., DHOTEL, H., DUCOS, B., DURIEUX, C., GOUDREAU, N., BADO, A., GARBAY, C., and ROQUES, B.P. Structurebased design of new constrained cyclic agonists of the cholecystokinin CCK-B receptor. J. Med. Chem. 1997, 40, 647-658.
-
(1997)
J. Med. Chem
, vol.40
, pp. 647-658
-
-
Blommaert, A.G.S.1
Dhotel, H.2
Ducos, B.3
Durieux, C.4
Goudreau, N.5
Bado, A.6
Garbay, C.7
Roques, B.P.8
-
31
-
-
0028237444
-
3D-QSAR of human immunodeficiency virus (I) protease inhibitors. II. Predictive power using limited exploration of alternate binding modes
-
OPREA, T.I., WALLER, C.L., and MARSHALL, G.R. 3D-QSAR of human immunodeficiency virus (I) protease inhibitors. II. Predictive power using limited exploration of alternate binding modes. J. Med. Chem. 1994, 37, 2206-2215.
-
(1994)
J. Med. Chem
, vol.37
, pp. 2206-2215
-
-
Oprea, T.I.1
Waller, C.L.2
Marshall, G.R.3
-
32
-
-
85019793090
-
Personal communication
-
LEO, A. Personal communication, 2004.
-
(2004)
-
-
Leo, A.1
-
34
-
-
85019789951
-
Personal communication
-
ABRAHAM, D. Personal communication, 2004.
-
(2004)
-
-
Abraham, D.1
-
35
-
-
0027389653
-
A single amino acid difference accounts for the pharmacological distinctions between the rat and human 5-HT1B receptors
-
PARKER, E.M., GRISEL, D.A., IBEN, L.G., and SHAPIRO, R.S. A single amino acid difference accounts for the pharmacological distinctions between the rat and human 5-HT1B receptors. J. Neurochem. 1993, 60, 380-383.
-
(1993)
J. Neurochem
, vol.60
, pp. 380-383
-
-
Parker, E.M.1
Grisel, D.A.2
Iben, L.G.3
Shapiro, R.S.4
-
36
-
-
84971487341
-
Computational chemistry, molecular complexity and screening set design
-
OPREA, T.I. (Ed.). Wiley-VCH, Weinheim
-
HANN, M.M., LEACH, A., and GREEN, D.V.S. Computational chemistry, molecular complexity and screening set design. In Chemoinformatics in Drug Discovery, OPREA, T.I. (Ed.). Wiley-VCH, Weinheim, 2004, 43-57.
-
(2004)
Chemoinformatics in Drug Discovery
, pp. 43-57
-
-
Hann, M.M.1
Leach, A.2
Green, D.V.S.3
-
37
-
-
2942564021
-
Pursuing the lead likeness concept in pharmaceutical research
-
HANN, M.M. and OPREA, T.I. Pursuing the lead likeness concept in pharmaceutical research. Curr. Opin. Chem. Biol. 2004, 8, 255-263.
-
(2004)
Curr. Opin. Chem. Biol
, vol.8
, pp. 255-263
-
-
Hann, M.M.1
Oprea, T.I.2
-
38
-
-
84890641969
-
Chemoinformatic tools for library design and the hit-to-lead process: A user's perspective
-
OPREA, T.I. (Ed.). Wiley-VCH, Weinheim
-
GOODNOW, R.A. Jr., GILLESPIE, P., and BLEICHER, K. Chemoinformatic tools for library design and the hit-to-lead process: A user's perspective. In Chemoinformatics in Drug Discovery, OPREA, T.I. (Ed.). Wiley-VCH, Weinheim, 2004, 381-435.
-
(2004)
Chemoinformatics in Drug Discovery
, pp. 381-435
-
-
Goodnow, R.A.1
Gillespie, P.2
Bleicher, K.3
-
39
-
-
85016037985
-
Efficient strategies for lead optimization by simultaneously addressing affinity, selectivity and pharmacokinetic parameters
-
OPREA, T.I. (Ed.). Wiley-VCH, Weinheim
-
BARINGHAUS, K.H. and MATTER, H. Efficient strategies for lead optimization by simultaneously addressing affinity, selectivity and pharmacokinetic parameters. In Chemoinformatics in Drug Discovery, OPREA, T.I. (Ed.). Wiley-VCH, Weinheim, 2004, 333-379.
-
(2004)
Chemoinformatics in Drug Discovery
, pp. 333-379
-
-
Baringhaus, K.H.1
Matter, H.2
-
40
-
-
0141726877
-
'Rule of Three' for fragment-based lead discovery?
-
CONGREVE, M., CARR, R., MURRAY, C., and JHOTI, H.A. 'Rule of Three' for fragment-based lead discovery? Drug Disc. Today 2003, 8, 876-877.
-
(2003)
Drug Disc. Today
, vol.8
, pp. 876-877
-
-
Congreve, M.1
Carr, R.2
Murray, C.3
Jhoti, H.A.4
-
41
-
-
84906432605
-
CABINET - chemistry and biological informatics network
-
OPREA, T.I. (Ed.). Wiley-VCH, Weinheim
-
POVOLNA, V., DIXON, S., and WEININGER, D. CABINET - chemistry and biological informatics network. In Chemoinformatics in Drug Discovery, OPREA, T.I. (Ed.). Wiley-VCH, Weinheim, 2004, 241-269.
-
(2004)
Chemoinformatics in Drug Discovery
, pp. 241-269
-
-
Povolna, V.1
Dixon, S.2
Weininger, D.3
-
43
-
-
84891312315
-
C-QSAR database
-
Available from the BioByte Corporation, Claremont, CA
-
HANSCH, C., HOEKMAN, D., LEO, A., WEININGER, D., and SELASSIE, C.D. C-QSAR database. Available from the BioByte Corporation, Claremont, CA, http://www.biobyte.com/.
-
-
-
Hansch, C.1
Hoekman, D.2
Leo, A.3
Weininger, D.4
Selassie, C.D.5
-
44
-
-
0032572836
-
Structure-based design and synthesis of high affinity tripeptide ligands of the Grb2-SH2 domain
-
FURET, P., GAY, B., CARAVATTI, G., GARCIA-ECHEVERRIA, C., RAHUEL, J., SCHOEPFER, J., and FRETZ, H. Structure-based design and synthesis of high affinity tripeptide ligands of the Grb2-SH2 domain. J. Med. Chem. 1998, 41, 3442-3449.
-
(1998)
J. Med. Chem
, vol.41
, pp. 3442-3449
-
-
Furet, P.1
Gay, B.2
Caravatti, G.3
Garcia-Echeverria, C.4
Rahuel, J.5
Schoepfer, J.6
Fretz, H.7
|