-
1
-
-
84942926254
-
Molecular variations based on isosteric replacements
-
Wermuth CG Ed, Academic Press, London, UK
-
Wermuth CG: Molecular variations based on isosteric replacements. In: The Practice of Medicinal Chemistry. Wermuth CG (Ed), Academic Press, London, UK (2003):189-214.
-
(2003)
The Practice of Medicinal Chemistry
, pp. 189-214
-
-
Wermuth, C.G.1
-
3
-
-
33750701141
-
On scaffolds and hopping in medicinal chemistry
-
Brown N, Jacoby E: On scaffolds and hopping in medicinal chemistry. Mini Rev Med Chem (2006) 6(11):1217-1229.
-
(2006)
Mini Rev Med Chem
, vol.6
, Issue.11
, pp. 1217-1229
-
-
Brown, N.1
Jacoby, E.2
-
4
-
-
0043069489
-
Drug research: Myths, hype and reality
-
Kubinyi H: Drug research: Myths, hype and reality. Nat Rev Drug Discov (2003) 2(8):665-668.
-
(2003)
Nat Rev Drug Discov
, vol.2
, Issue.8
, pp. 665-668
-
-
Kubinyi, H.1
-
5
-
-
0028953765
-
-
Martin EJ, Blaney JM, Siani MA, Spellmeyer DC, Wong AK, Moos WH: Measuring diversity: Experimental design of combinatorial libraries for drug discovery. J Med Chem (1995) 38(9):1431-1436. • This paper describes various substituent descriptors useful in combinatorial chemistry process design and bioisosteric replacements.
-
Martin EJ, Blaney JM, Siani MA, Spellmeyer DC, Wong AK, Moos WH: Measuring diversity: Experimental design of combinatorial libraries for drug discovery. J Med Chem (1995) 38(9):1431-1436. • This paper describes various substituent descriptors useful in combinatorial chemistry process design and bioisosteric replacements.
-
-
-
-
6
-
-
4243664295
-
A survey of Hammett substituent constants and resonance and field parameters
-
Hansch C, Leo A, Taft RW: A survey of Hammett substituent constants and resonance and field parameters. Chem Rev (1991) 91:165-195.
-
(1991)
Chem Rev
, vol.91
, pp. 165-195
-
-
Hansch, C.1
Leo, A.2
Taft, R.W.3
-
7
-
-
34249064193
-
-
Hansch C, Leo A, Hoekman D (Eds): Exploring QSAR. Hydrophobic, Electronic and Steric Constants. ACS publications, Washington DC, USA (1995). • A large compilation of experimental substituent constants.
-
Hansch C, Leo A, Hoekman D (Eds): Exploring QSAR. Hydrophobic, Electronic and Steric Constants. ACS publications, Washington DC, USA (1995). • A large compilation of experimental substituent constants.
-
-
-
-
8
-
-
0030670402
-
Simple quantum-chemical parameters as an alternative to the Hammett σ constants in QSAR studies
-
Ertl P: Simple quantum-chemical parameters as an alternative to the Hammett σ constants in QSAR studies. Quant Struct Act Rel (1997) 16(5):377-382.
-
(1997)
Quant Struct Act Rel
, vol.16
, Issue.5
, pp. 377-382
-
-
Ertl, P.1
-
9
-
-
0004315104
-
-
Todeschini R, Consonni V Eds, Wiley-VCH, Weinheim, Germany
-
Todeschini R, Consonni V (Eds): Handbook of Molecular Descriptors. Wiley-VCH, Weinheim, Germany (2000).
-
(2000)
Handbook of Molecular Descriptors
-
-
-
10
-
-
34249110001
-
-
Kubinyi H (Ed): QSAR: Hansch Analysis and Related Approaches. Weinheim, New York, NY, USA (1993). •• An excellent text book about classical QSAR.
-
Kubinyi H (Ed): QSAR: Hansch Analysis and Related Approaches. Weinheim, New York, NY, USA (1993). •• An excellent text book about classical QSAR.
-
-
-
-
11
-
-
34249097101
-
-
BioByte Corp, Claremont, CA, USA
-
CLOGP4.71 LogP platform. BioByte Corp, Claremont, CA, USA.
-
CLOGP4.71 LogP platform
-
-
-
12
-
-
0035906457
-
Hydrogen bond structural group constants
-
Abraham MH, Platts JA: Hydrogen bond structural group constants. J Org Chem (2001) 66(10):3484-3491.
-
(2001)
J Org Chem
, vol.66
, Issue.10
, pp. 3484-3491
-
-
Abraham, M.H.1
Platts, J.A.2
-
13
-
-
0034977740
-
Theoretical hydrogen bonding parameters for drug design
-
Gancia E, Montana JG, Manallack DT: Theoretical hydrogen bonding parameters for drug design. J Mol Graph Model (2001) 19(3-4):349-362.
-
(2001)
J Mol Graph Model
, vol.19
, Issue.3-4
, pp. 349-362
-
-
Gancia, E.1
Montana, J.G.2
Manallack, D.T.3
-
14
-
-
1542424391
-
The use of self-organizing neural networks in drug design
-
Anzali S, Gasteiger J, Holzgrabe U, Polanski J, Sadowski J, Teckentrup A, Wagener M: The use of self-organizing neural networks in drug design. Persp Drug Disc Des (1998) 9-11:273-299.
-
(1998)
Persp Drug Disc Des
, vol.9-11
, pp. 273-299
-
-
Anzali, S.1
Gasteiger, J.2
Holzgrabe, U.3
Polanski, J.4
Sadowski, J.5
Teckentrup, A.6
Wagener, M.7
-
15
-
-
0034263171
-
Where are the GaPs? A rational approach to monomer acquisition and selection
-
Leach AR, Green DV, Hann MM, Judd DB, Good AC: Where are the GaPs? A rational approach to monomer acquisition and selection. J Chem Inf Comput Sci (2000) 40(5):1262-1269.
-
(2000)
J Chem Inf Comput Sci
, vol.40
, Issue.5
, pp. 1262-1269
-
-
Leach, A.R.1
Green, D.V.2
Hann, M.M.3
Judd, D.B.4
Good, A.C.5
-
16
-
-
84942872401
-
-
van de Waterbeemd H, Rose S: Quantitative approaches to structure-activity relationships. In: The Practice of Medicinal Chemistry, Wermuth CG (Ed), Academic Press, London, UK (2003):351-369. • A good general overview of methods quantifying the relationship between molecular properties of bioactive compounds and their biological activity.
-
van de Waterbeemd H, Rose S: Quantitative approaches to structure-activity relationships. In: The Practice of Medicinal Chemistry, Wermuth CG (Ed), Academic Press, London, UK (2003):351-369. • A good general overview of methods quantifying the relationship between molecular properties of bioactive compounds and their biological activity.
-
-
-
-
17
-
-
0015101125
-
Interdependence between physical parameters and selection of substituent groups for correlation studies
-
Craig PN: Interdependence between physical parameters and selection of substituent groups for correlation studies. J Med Chem (1971) 14(8):680-684.
-
(1971)
J Med Chem
, vol.14
, Issue.8
, pp. 680-684
-
-
Craig, P.N.1
-
18
-
-
0004939131
-
Definition of an optimal subset of organic substituents. Interactive visual comparison of various selection algorithms
-
Eichler U, Ertl P, Gobbi A, Rohde B: Definition of an optimal subset of organic substituents. Interactive visual comparison of various selection algorithms. Internet J Chem (1999) 2:14. http://www.ijc. com/articles/1999v2/14/
-
(1999)
Internet J Chem
, vol.2
, pp. 14
-
-
Eichler, U.1
Ertl, P.2
Gobbi, A.3
Rohde, B.4
-
19
-
-
0037362041
-
-
Ertl P: Cheminformatics analysis of organic substituents: Identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups. J Chem Inf Comput Sci (2003) 43(2):374-380. • A large-scale analysis of organic substituents and their characterization by calculated properties.
-
Ertl P: Cheminformatics analysis of organic substituents: Identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups. J Chem Inf Comput Sci (2003) 43(2):374-380. • A large-scale analysis of organic substituents and their characterization by calculated properties.
-
-
-
-
20
-
-
0024679619
-
Pattern recognition study of QSAR substituent descriptors
-
van de Waterbeemd H, el Tayar N, Carrupt P-A, Testa B: Pattern recognition study of QSAR substituent descriptors. J Comput Aided Mol Des (1989) 3(2):111-132.
-
(1989)
J Comput Aided Mol Des
, vol.3
, Issue.2
, pp. 111-132
-
-
van de Waterbeemd, H.1
el Tayar, N.2
Carrupt, P.-A.3
Testa, B.4
-
21
-
-
0028293035
-
A nonlinear map of substituent constants for selecting test series and deriving structure-activity relationships. 1. Aromatic series
-
Domine D, Devillers J, Chastrette M: A nonlinear map of substituent constants for selecting test series and deriving structure-activity relationships. 1. Aromatic series. J Med Chem (1994) 37(7):973-980.
-
(1994)
J Med Chem
, vol.37
, Issue.7
, pp. 973-980
-
-
Domine, D.1
Devillers, J.2
Chastrette, M.3
-
22
-
-
1542390839
-
Quantitative structure-activity analysis and database-aided bioisosteric structural transformation procedure as methodologies of agrochemical design
-
Hansch C, Fujita E Eds, ACS Publications, Washington, DC, USA
-
Fujita T: Quantitative structure-activity analysis and database-aided bioisosteric structural transformation procedure as methodologies of agrochemical design. In: Classical and Three-Dimensional QSAR in Agrochemistry. Hansch C, Fujita E (Eds), ACS Publications, Washington, DC, USA (1994):13-34.
-
(1994)
Classical and Three-Dimensional QSAR in Agrochemistry
, pp. 13-34
-
-
Fujita, T.1
-
23
-
-
0032058905
-
-
Lewell XQ, Judd DB, Watson SP, Hann MN: RECAP - retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J Chem Inf Comput Sci (1998) 38(3):511-522. • Defines the RECAP fragmentation rules which are used later in many other studies.
-
Lewell XQ, Judd DB, Watson SP, Hann MN: RECAP - retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J Chem Inf Comput Sci (1998) 38(3):511-522. • Defines the RECAP fragmentation rules which are used later in many other studies.
-
-
-
-
24
-
-
0036025428
-
-
Sheridan RP: The most common chemical replacements in drug-like compounds. J Chem Inf Comp Sci (2002) 42(1):103-108. • An approach to identify common transforms in drug-like molecules.
-
Sheridan RP: The most common chemical replacements in drug-like compounds. J Chem Inf Comp Sci (2002) 42(1):103-108. • An approach to identify common transforms in drug-like molecules.
-
-
-
-
25
-
-
0035207623
-
Calculating the knowledge-based similarity of functional groups using crystallographics data
-
Watson P, Willett P, Gillet VJ, Verdonk ML: Calculating the knowledge-based similarity of functional groups using crystallographics data. J Comput Aided Mol Des (2002) 15(9):835-857.
-
(2002)
J Comput Aided Mol Des
, vol.15
, Issue.9
, pp. 835-857
-
-
Watson, P.1
Willett, P.2
Gillet, V.J.3
Verdonk, M.L.4
-
26
-
-
33645412367
-
-
Southall NT, Ajay: Kinase patent space. Visualization using chemical replacements. J Med Chem (2006) 49(6):2103-2109. • Elegant chemoinformatics application to identify 'holes' in intellectual property claims.
-
Southall NT, Ajay: Kinase patent space. Visualization using chemical replacements. J Med Chem (2006) 49(6):2103-2109. • Elegant chemoinformatics application to identify 'holes' in intellectual property claims.
-
-
-
-
27
-
-
0032008462
-
World Wide Web-based system for the calculation of substituent parameters and substituent similarity searches
-
Ertl P: World Wide Web-based system for the calculation of substituent parameters and substituent similarity searches. J Mol Graph Model (1998) 16(1):11-13.
-
(1998)
J Mol Graph Model
, vol.16
, Issue.1
, pp. 11-13
-
-
Ertl, P.1
-
28
-
-
0038513659
-
Flexsim-R: A virtual affinity fingerprint descriptor to calculate similarities of functional groups
-
Weber A, Teckentrup A, Briem H: Flexsim-R: A virtual affinity fingerprint descriptor to calculate similarities of functional groups. J Comput Aided Mol Des (2002) 16(12):903-916.
-
(2002)
J Comput Aided Mol Des
, vol.16
, Issue.12
, pp. 903-916
-
-
Weber, A.1
Teckentrup, A.2
Briem, H.3
-
29
-
-
0037365304
-
Calculation of intersubstituent similarity using R-group descriptors
-
Holliday JD, Jelfs SP, Willett P, Gedeck P: Calculation of intersubstituent similarity using R-group descriptors. J Chem Inf Comput Sci (2003) 43(2):406-411.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, Issue.2
, pp. 406-411
-
-
Holliday, J.D.1
Jelfs, S.P.2
Willett, P.3
Gedeck, P.4
-
30
-
-
33646237557
-
The quest for bioisosteric replacement
-
Wagener M, Lommerse JP: The quest for bioisosteric replacement. J Chem Inf Model (2006) 46(2):677-685.
-
(2006)
J Chem Inf Model
, vol.46
, Issue.2
, pp. 677-685
-
-
Wagener, M.1
Lommerse, J.P.2
-
31
-
-
34249046691
-
-
NCBI PubChem: National Center for Biotechnology Information, Bethesda, MD, USA (2007) http://pubchem.ncbi.nlm.nih.gov/ •• A free database with more than 10 million compounds annotated with bioactivity data and literature links.
-
NCBI PubChem: National Center for Biotechnology Information, Bethesda, MD, USA (2007) http://pubchem.ncbi.nlm.nih.gov/ •• A free database with more than 10 million compounds annotated with bioactivity data and literature links.
-
-
-
|