-
1
-
-
79957698619
-
The medicinal chemist's toolbox: An analysis of reactions used in the pursuit of drug candidates
-
Roughley, S. D.; Jordan, A. M. The medicinal chemist's toolbox: an analysis of reactions used in the pursuit of drug candidates J. Med. Chem. 2011, 54, 3451-3479
-
(2011)
J. Med. Chem.
, vol.54
, pp. 3451-3479
-
-
Roughley, S.D.1
Jordan, A.M.2
-
2
-
-
84898721607
-
Rings in drugs
-
[Online early access] Published Online: Jan 28, (accessed May 22, 2014)
-
Taylor, R. D.; MacCoss, M.; Lawson, A. D. G. Rings in drugs. J. Med. Chem. [Online early access]. DOI: 10.1021/jm4017625. Published Online: Jan 28, 2014; http://pubs.acs.org/doi/abs/10.1021/jm4017625 (accessed May 22, 2014).
-
(2014)
J. Med. Chem.
-
-
Taylor, R.D.1
Maccoss, M.2
Lawson, A.D.G.3
-
3
-
-
79955766939
-
Aromatic rings in chemical and biological recognition: Energetics and structures
-
Salonen, L. M.; Ellermann, M.; Diderich, F. Aromatic rings in chemical and biological recognition: energetics and structures Angew. Chem., Int. Ed. 2011, 50, 4715-4989
-
(2011)
Angew. Chem., Int. Ed.
, vol.50
, pp. 4715-4989
-
-
Salonen, L.M.1
Ellermann, M.2
Diderich, F.3
-
4
-
-
0037112673
-
Palladium-catalyzed coupling reactions of aryl chlorides
-
Adam, F. L.; Gregory, C. F. Palladium-catalyzed coupling reactions of aryl chlorides Angew. Chem., Int. Ed. 2002, 41, 4176-4211
-
(2002)
Angew. Chem., Int. Ed.
, vol.41
, pp. 4176-4211
-
-
Adam, F.L.1
Gregory, C.F.2
-
5
-
-
3042654141
-
A rationally designed universal catalyst for suzuki-miyaura coupling processes13
-
Shawn, D. W.; Timothy, E. B.; Joseph, R. M.; Stephen, L. B. A rationally designed universal catalyst for suzuki-miyaura coupling processes13 Angew. Chem., Int. Ed. 2004, 43, 1871-1876
-
(2004)
Angew. Chem., Int. Ed.
, vol.43
, pp. 1871-1876
-
-
Shawn, D.W.1
Timothy, E.B.2
Joseph, R.M.3
Stephen, L.B.4
-
6
-
-
0038579438
-
Expanding Pd-catalyzed bond-forming processes: The first amidation of aryl sulfonates, aqueous amination, and complementarity with Cu-catalyzed reactions
-
Huang, X.; Anderson, K. W.; Zim, D.; Jiang, L.; Klapars, A.; Buchwald, S. L. Expanding Pd-catalyzed bond-forming processes: the first amidation of aryl sulfonates, aqueous amination, and complementarity with Cu-catalyzed reactions J. Am. Chem. Soc. 2003, 125, 6653-6655
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 6653-6655
-
-
Huang, X.1
Anderson, K.W.2
Zim, D.3
Jiang, L.4
Klapars, A.5
Buchwald, S.L.6
-
7
-
-
0013157111
-
Pd-catalyzed N-arylation of heteroarylamines
-
Yin, J.; Zhao, M. M.; Huffman, M. A.; McNamara, J. M. Pd-catalyzed N-arylation of heteroarylamines Org. Lett. 2002, 4, 3481-3484
-
(2002)
Org. Lett.
, vol.4
, pp. 3481-3484
-
-
Yin, J.1
Zhao, M.M.2
Huffman, M.A.3
McNamara, J.M.4
-
8
-
-
0037361981
-
Prediction of aqueous solubility of organic compounds based on a 3D structure representation
-
Yan, A.; Gasteiger, J. Prediction of aqueous solubility of organic compounds based on a 3D structure representation J. Chem. Inf. Comput. Sci. 2003, 43, 429-434
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 429-434
-
-
Yan, A.1
Gasteiger, J.2
-
9
-
-
47349119393
-
Prediction of drug solubility from molecular structure using a drug-like training set
-
Huuskonen, J.; Livingstone, D. J.; Manallack, D. T. Prediction of drug solubility from molecular structure using a drug-like training set SAR QSAR Environ. Res. 2008, 19, 191-212
-
(2008)
SAR QSAR Environ. Res.
, vol.19
, pp. 191-212
-
-
Huuskonen, J.1
Livingstone, D.J.2
Manallack, D.T.3
-
10
-
-
70350409235
-
The impact of aromatic ring count on compound developability-Are too many aromatic rings a liability in drug design?
-
Ritchie, T. J.; Macdonald, S. J. F. The impact of aromatic ring count on compound developability-Are too many aromatic rings a liability in drug design? Drug Discovery Today 2009, 14, 1011-1020
-
(2009)
Drug Discovery Today
, vol.14
, pp. 1011-1020
-
-
Ritchie, T.J.1
Macdonald, S.J.F.2
-
11
-
-
71049126548
-
Escape from Flatland: Increasing saturation as an approach to improving clinical success
-
Lovering, F.; Bikker, J.; Humblet, C. Escape from Flatland: increasing saturation as an approach to improving clinical success J. Med. Chem. 2009, 52, 6752-6756
-
(2009)
J. Med. Chem.
, vol.52
, pp. 6752-6756
-
-
Lovering, F.1
Bikker, J.2
Humblet, C.3
-
12
-
-
77955509080
-
Getting physical in drug discovery: A contemporary perspective on solubility and hydrophobicity
-
Hill, A. P.; Young, R. J. Getting physical in drug discovery: a contemporary perspective on solubility and hydrophobicity Drug Discovery Today 2010, 15, 648-655
-
(2010)
Drug Discovery Today
, vol.15
, pp. 648-655
-
-
Hill, A.P.1
Young, R.J.2
-
13
-
-
80052601462
-
Strategies to improve in vivo toxicology outcomes for basic candidate drug molecules
-
Luker, T.; Alcaraz, L.; Chohan, K. K.; Blomberg, N.; Brown, D. S.; Butlin, R. J.; Elebring, T.; Griffin, A. M.; Guile, S.; St-Gallay, S.; Swahn, B.-M.; Swallow, S.; Waring, M. J.; Wenlock, M. C.; Leeson, P. D. Strategies to improve in vivo toxicology outcomes for basic candidate drug molecules Bioorg. Med. Chem. Lett. 2011, 21, 5673-5679
-
(2011)
Bioorg. Med. Chem. Lett.
, vol.21
, pp. 5673-5679
-
-
Luker, T.1
Alcaraz, L.2
Chohan, K.K.3
Blomberg, N.4
Brown, D.S.5
Butlin, R.J.6
Elebring, T.7
Griffin, A.M.8
Guile, S.9
St-Gallay, S.10
Swahn, B.-M.11
Swallow, S.12
Waring, M.J.13
Wenlock, M.C.14
Leeson, P.D.15
-
14
-
-
79851514554
-
The impact of aromatic ring count on compound developability: Further insights by examining carbo- and hetero-aromatic and -aliphatic ring types
-
Ritchie, T. J.; Macdonald, S. J. F.; Young, R. J.; Pickett, S. D. The impact of aromatic ring count on compound developability: further insights by examining carbo- and hetero-aromatic and -aliphatic ring types Drug Discovery Today 2011, 16, 164-171
-
(2011)
Drug Discovery Today
, vol.16
, pp. 164-171
-
-
Ritchie, T.J.1
Macdonald, S.J.F.2
Young, R.J.3
Pickett, S.D.4
-
15
-
-
80052844344
-
Getting physical in drug discovery II: The impact of chromatographic hydrophobicity measurements and aromaticity
-
Young, R. J.; Green, D. V. S.; Luscombe, C. N.; Hill, A. P. Getting physical in drug discovery II: the impact of chromatographic hydrophobicity measurements and aromaticity Drug Discovery Today 2011, 16, 822-830
-
(2011)
Drug Discovery Today
, vol.16
, pp. 822-830
-
-
Young, R.J.1
Green, D.V.S.2
Luscombe, C.N.3
Hill, A.P.4
-
16
-
-
84860267055
-
Beyond size, ionization state, and lipophilicity: Influence of molecular topology on absorption, distribution, metabolism, excretion, and toxicity for druglike compounds
-
Yang, Y.; Engkvist, O.; Llinas, A.; Chen, H. Beyond size, ionization state, and lipophilicity: influence of molecular topology on absorption, distribution, metabolism, excretion, and toxicity for druglike compounds J. Med. Chem. 2012, 55, 3667-3677
-
(2012)
J. Med. Chem.
, vol.55
, pp. 3667-3677
-
-
Yang, Y.1
Engkvist, O.2
Llinas, A.3
Chen, H.4
-
17
-
-
84876698597
-
Increasing small molecule drug developability in sub-optimal chemical space
-
Ritchie, T. J.; Macdonald, S. J. F.; Peace, S.; Pickett, S. D.; Luscombe, C. N. Increasing small molecule drug developability in sub-optimal chemical space Med. Chem. Commun. 2013, 4, 673-680
-
(2013)
Med. Chem. Commun.
, vol.4
, pp. 673-680
-
-
Ritchie, T.J.1
Macdonald, S.J.F.2
Peace, S.3
Pickett, S.D.4
Luscombe, C.N.5
-
18
-
-
79851508525
-
Impact of ion class and time on oral drug molecular properties
-
Leeson, P. D.; St-Gallay, S. A.; Wenlock, M. C. Impact of ion class and time on oral drug molecular properties Med. Chem. Commun. 2011, 2, 91-105
-
(2011)
Med. Chem. Commun.
, vol.2
, pp. 91-105
-
-
Leeson, P.D.1
St-Gallay, S.A.2
Wenlock, M.C.3
-
19
-
-
84879940679
-
Considering the impact drug-like properties have on the chance of success
-
Yusof, I.; Segall, M. D. Considering the impact drug-like properties have on the chance of success Drug Discovery Today 2013, 18, 659-666
-
(2013)
Drug Discovery Today
, vol.18
, pp. 659-666
-
-
Yusof, I.1
Segall, M.D.2
-
21
-
-
0035526162
-
Estimation of aqueous solubility of chemical compounds using E-state indices
-
Tetko, I. V.; Tanchuk, V. Y.; Kasheva, T. N.; Villa, A. E. P. Estimation of aqueous solubility of chemical compounds using E-state indices J. Chem. Inf. Comput. Sci. 2001, 41, 1488-1493
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1488-1493
-
-
Tetko, I.V.1
Tanchuk, V.Y.2
Kasheva, T.N.3
Villa, A.E.P.4
-
22
-
-
2942704243
-
ESOL: Estimating aqueous solubility directly from molecular structure
-
Delaney, J. S. ESOL: estimating aqueous solubility directly from molecular structure J. Chem. Inf. Comput. Sci. 2004, 44, 1000-1005
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1000-1005
-
-
Delaney, J.S.1
-
23
-
-
44049092515
-
Straightforward recursive partitioning model for discarding insoluble compounds in the drug discovery process
-
Lamanna, C.; Bellini, M.; Padova, A.; Westerberg, G.; Maccari, L. Straightforward recursive partitioning model for discarding insoluble compounds in the drug discovery process J. Med. Chem. 2008, 51, 2891-2897
-
(2008)
J. Med. Chem.
, vol.51
, pp. 2891-2897
-
-
Lamanna, C.1
Bellini, M.2
Padova, A.3
Westerberg, G.4
Maccari, L.5
-
24
-
-
69749091529
-
A consistent dataset of kinetic solubilities for early-phase drug discovery
-
Kramer, C.; Heinisch, T.; Fligge, T.; Beck, B.; Clark, T. A consistent dataset of kinetic solubilities for early-phase drug discovery ChemMedChem 2009, 4, 1529-1536
-
(2009)
ChemMedChem
, vol.4
, pp. 1529-1536
-
-
Kramer, C.1
Heinisch, T.2
Fligge, T.3
Beck, B.4
Clark, T.5
-
25
-
-
84907185348
-
-
DRAGON software Web site: (accessed May 22)
-
DRAGON software Web site: http://www.talete.mi.it/products/dragon-description.htm (accessed May 22, 2014).
-
(2014)
-
-
-
26
-
-
84856201851
-
Quantifying the chemical beauty of drugs
-
Bickerton, G. R.; Paolini, G. V.; Besnard, J.; Muresan, S.; Hopkins, A. L. Quantifying the chemical beauty of drugs Nat. Chem. 2012, 4, 90-98
-
(2012)
Nat. Chem.
, vol.4
, pp. 90-98
-
-
Bickerton, G.R.1
Paolini, G.V.2
Besnard, J.3
Muresan, S.4
Hopkins, A.L.5
-
27
-
-
84899498454
-
How drug-like are "ugly" drugs: Do drug-likeness metrics predict ADME behaviour in humans?
-
Ritchie, T. J.; Macdonald, S. J. F. How drug-like are "ugly" drugs: Do drug-likeness metrics predict ADME behaviour in humans? Drug Discovery Today 2014, 19, 489-495
-
(2014)
Drug Discovery Today
, vol.19
, pp. 489-495
-
-
Ritchie, T.J.1
Macdonald, S.J.F.2
-
28
-
-
84874436407
-
3D molecular descriptors important for clinical success
-
Kombo, D. C.; Tallapragada, K.; Jain, R.; Chewning, J.; Mazurov, A. A.; Speake, J. D.; Hauser, T. A.; Toler, S. 3D molecular descriptors important for clinical success J. Chem. Inf. Model. 2013, 53, 327-342
-
(2013)
J. Chem. Inf. Model.
, vol.53
, pp. 327-342
-
-
Kombo, D.C.1
Tallapragada, K.2
Jain, R.3
Chewning, J.4
Mazurov, A.A.5
Speake, J.D.6
Hauser, T.A.7
Toler, S.8
-
29
-
-
84859797196
-
Application of the bicyclo[1.1.1]pentane motif as a nonclassical phenyl ring bioisostere in the design of a potent and orally active gamma-secretase inhibitor
-
Stepan, A. F.; Subramanyam, C.; Efremov, I. V.; Dutra, J. K.; O'Sullivan, T. J.; DiRico, K. J.; McDonald, W. S.; Won, A.; Dorff, P. H.; Nolan, C. E.; Becker, S. L.; Pustilnik, L. R.; Riddell, D. R.; Kauffman, G. W.; Kormos, B. L.; Zhang, L.; Lu, Y.; Capetta, S. H.; Green, M. E.; Karki, K.; Sibley, E.; Atchison, K. P.; Hallgren, A. J.; Oborski, C. E.; Robshaw, A. E.; Sneed, B.; O'Donnell, C. J. Application of the bicyclo[1.1.1]pentane motif as a nonclassical phenyl ring bioisostere in the design of a potent and orally active gamma-secretase inhibitor J. Med. Chem. 2012, 55, 3414-3424
-
(2012)
J. Med. Chem.
, vol.55
, pp. 3414-3424
-
-
Stepan, A.F.1
Subramanyam, C.2
Efremov, I.V.3
Dutra, J.K.4
O'Sullivan, T.J.5
Dirico, K.J.6
McDonald, W.S.7
Won, A.8
Dorff, P.H.9
Nolan, C.E.10
Becker, S.L.11
Pustilnik, L.R.12
Riddell, D.R.13
Kauffman, G.W.14
Kormos, B.L.15
Zhang, L.16
Lu, Y.17
Capetta, S.H.18
Green, M.E.19
Karki, K.20
Sibley, E.21
Atchison, K.P.22
Hallgren, A.J.23
Oborski, C.E.24
Robshaw, A.E.25
Sneed, B.26
O'Donnell, C.J.27
more..
-
30
-
-
72249121632
-
Triazole oxytocin antagonists: Identification of an aryloxyazetidine replacement for a biaryl substituent
-
Brown, A.; Brown, T. B.; Calabrese, A.; Ellis, D.; Puhalo, N.; Ralph, M.; Watson, L. Triazole oxytocin antagonists: identification of an aryloxyazetidine replacement for a biaryl substituent Bioorg. Med. Chem. Lett. 2010, 20, 516-520
-
(2010)
Bioorg. Med. Chem. Lett.
, vol.20
, pp. 516-520
-
-
Brown, A.1
Brown, T.B.2
Calabrese, A.3
Ellis, D.4
Puhalo, N.5
Ralph, M.6
Watson, L.7
-
31
-
-
84907185347
-
-
GVK Bio Web site: (accessed May 22)
-
GVK Bio Web site: http://www.gvkbio.com/Informatics.html (accessed May 22, 2014).
-
(2014)
-
-
-
32
-
-
84874464077
-
Escape from Flatland 2: Complexity and promiscuity
-
Lovering, F. Escape from Flatland 2: complexity and promiscuity Med. Chem. Commun. 2013, 3, 515-519
-
(2013)
Med. Chem. Commun.
, vol.3
, pp. 515-519
-
-
Lovering, F.1
-
33
-
-
84890097215
-
Impact of physicochemical profiling for rational approach on drug discovery
-
Nakashima, S.; Yamamoto, K.; Arai, Y.; Ikeda, Y. Impact of physicochemical profiling for rational approach on drug discovery Chem. Pharm. Bull. 2013, 61, 1228-1238
-
(2013)
Chem. Pharm. Bull.
, vol.61
, pp. 1228-1238
-
-
Nakashima, S.1
Yamamoto, K.2
Arai, Y.3
Ikeda, Y.4
-
34
-
-
21244436700
-
Performance of some variable selection methods when multicollinearity is present
-
Chong, I.-G.; Jun, C.-H. Performance of some variable selection methods when multicollinearity is present Chemom. Intell. Lab. Syst. 2005, 78, 103
-
(2005)
Chemom. Intell. Lab. Syst.
, vol.78
, pp. 103
-
-
Chong, I.-G.1
Jun, C.-H.2
-
35
-
-
84907185346
-
-
JChem for Excel Web site: (accessed May 22)
-
JChem for Excel Web site: http://www.chemaxon.com/products/jchem-for-office/ (accessed May 22, 2014).
-
(2014)
-
-
-
36
-
-
84872038006
-
Inflation of correlation in the pursuit of drug-likeness
-
Kenny, P. W.; Montanari, C. A. Inflation of correlation in the pursuit of drug-likeness J. Comput.-Aided Mol. Des. 2013, 27, 1-13
-
(2013)
J. Comput.-Aided Mol. Des.
, vol.27
, pp. 1-13
-
-
Kenny, P.W.1
Montanari, C.A.2
-
38
-
-
0031024171
-
-
Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. L. Adv. Drug Delivery Rev. 1997, 23, 3-25
-
(1997)
Adv. Drug Delivery Rev.
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.L.4
|