-
1
-
-
81555223843
-
Metabolism-Directed Design of Oxetane-Containing Arylsulfonamide Derivatives as γ-Secretase Inhibitors
-
Stepan, A. F.; Karki, K.; McDonald, W. S.; Dorff, P. H.; Dutra, J. K.; DiRico, K. J.; Won, A.; Subramanyam, C.; Efremov, I. V.; O'Donnell, C. J.; Nolan, C. E.; Becker, S. L.; Pustilnik, L. R.; Sneed, B.; Sun, H.; Lu, Y.; Robshaw, A. E.; Riddell, D.; O'Sullivan, T. J.; Sibley, E.; Capetta, S.; Atchison, K.; Hallgren, A. J.; Miller, E.; Wood, A.; Obach, R. S. Metabolism-Directed Design of Oxetane-Containing Arylsulfonamide Derivatives as γ-Secretase Inhibitors J. Med. Chem. 2011, 54 (22) 7772-7783
-
(2011)
J. Med. Chem.
, vol.54
, Issue.22
, pp. 7772-7783
-
-
Stepan, A.F.1
Karki, K.2
McDonald, W.S.3
Dorff, P.H.4
Dutra, J.K.5
Dirico, K.J.6
Won, A.7
Subramanyam, C.8
Efremov, I.V.9
O'Donnell, C.J.10
Nolan, C.E.11
Becker, S.L.12
Pustilnik, L.R.13
Sneed, B.14
Sun, H.15
Lu, Y.16
Robshaw, A.E.17
Riddell, D.18
O'Sullivan, T.J.19
Sibley, E.20
Capetta, S.21
Atchison, K.22
Hallgren, A.J.23
Miller, E.24
Wood, A.25
Obach, R.S.26
more..
-
2
-
-
84863856481
-
Mitigating Heterocycle Metabolism in Drug Discovery
-
For a review on metabolism differences on cyclo-alkyl ethers, see St. Jean, D. J.; Fotsch, C. Mitigating Heterocycle Metabolism in Drug Discovery J. Med. Chem. 2012, 55 (13) 6002-6020
-
(2012)
J. Med. Chem.
, vol.55
, Issue.13
, pp. 6002-6020
-
-
St. Jean, D.J.1
Fotsch, C.2
-
3
-
-
35748934487
-
The influence of drug-like concepts on decision-making in medicinal chemistry
-
Leeson, P. D.; Springthorpe, B. The influence of drug-like concepts on decision-making in medicinal chemistry Nature Rev. Drug Discovery 2007, 6 (11) 881-890
-
(2007)
Nature Rev. Drug Discovery
, vol.6
, Issue.11
, pp. 881-890
-
-
Leeson, P.D.1
Springthorpe, B.2
-
4
-
-
67649962669
-
Rapid assessment of a novel series of selective CB2 agonists using parallel synthesis protocols: A Lipophilic Efficiency (LipE) analysis
-
Ryckmans, T.; Edwards, M. P.; Horne, V. A.; Correia, A. M.; Owen, D. R.; Thompson, L. R.; Tran, I.; Tutt, M. F.; Young, T. Rapid assessment of a novel series of selective CB2 agonists using parallel synthesis protocols: A Lipophilic Efficiency (LipE) analysis Bioorg. Med. Chem. Lett. 2009, 19 (15) 4406-4409
-
(2009)
Bioorg. Med. Chem. Lett.
, vol.19
, Issue.15
, pp. 4406-4409
-
-
Ryckmans, T.1
Edwards, M.P.2
Horne, V.A.3
Correia, A.M.4
Owen, D.R.5
Thompson, L.R.6
Tran, I.7
Tutt, M.F.8
Young, T.9
-
5
-
-
79958283190
-
Extraction of tacit knowledge from large ADME data sets via pairwise analysis
-
Keefer, C. E.; Chang, G.; Kauffman, G. W. Extraction of tacit knowledge from large ADME data sets via pairwise analysis Bioorg. Med. Chem. 2011, 19 (12) 3739-3749
-
(2011)
Bioorg. Med. Chem.
, vol.19
, Issue.12
, pp. 3739-3749
-
-
Keefer, C.E.1
Chang, G.2
Kauffman, G.W.3
-
6
-
-
77957804992
-
Role of physicochemical properties and ligand lipophilicity efficiency in addressing drug safety risks
-
Edwards, M. P.; Price, D. A. Role of physicochemical properties and ligand lipophilicity efficiency in addressing drug safety risks Annu. Rep. Med. Chem. 2010, 45, 381-391
-
(2010)
Annu. Rep. Med. Chem.
, vol.45
, pp. 381-391
-
-
Edwards, M.P.1
Price, D.A.2
-
7
-
-
49849094738
-
Physiochemical drug properties associated with in vivo toxicological outcomes
-
Hughes, J. D.; Blagg, J.; Price, D. A.; Bailey, S.; DeCrescenzo, G. A.; Devraj, R. V.; Ellsworth, E.; Fobian, Y. M.; Gibbs, M. E.; Gilles, R. W.; Greene, N.; Huang, E.; Krieger-Burke, T.; Loesel, J.; Wager, T.; Whiteley, L.; Zhang, Y. Physiochemical drug properties associated with in vivo toxicological outcomes Bioorg. Med. Chem. Lett. 2008, 18 (17) 4872-4875
-
(2008)
Bioorg. Med. Chem. Lett.
, vol.18
, Issue.17
, pp. 4872-4875
-
-
Hughes, J.D.1
Blagg, J.2
Price, D.A.3
Bailey, S.4
Decrescenzo, G.A.5
Devraj, R.V.6
Ellsworth, E.7
Fobian, Y.M.8
Gibbs, M.E.9
Gilles, R.W.10
Greene, N.11
Huang, E.12
Krieger-Burke, T.13
Loesel, J.14
Wager, T.15
Whiteley, L.16
Zhang, Y.17
-
8
-
-
0035154850
-
The potential pharmacological and toxicological impact of P450 screening
-
Riley, R. J. The potential pharmacological and toxicological impact of P450 screening Curr. Opin. Drug Discovery Dev. 2001, 4 (1) 45-54
-
(2001)
Curr. Opin. Drug Discovery Dev.
, vol.4
, Issue.1
, pp. 45-54
-
-
Riley, R.J.1
-
9
-
-
0035289779
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug Delivery Rev. 2001, 46 (1-3) 3-26
-
(2001)
Adv. Drug Delivery Rev.
, vol.46
, Issue.13
, pp. 3-26
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
10
-
-
80053004364
-
Structural Alert/Reactive Metabolite Concept as Applied in Medicinal Chemistry to Mitigate the Risk of Idiosyncratic Drug Toxicity: A Perspective Based on the Critical Examination of Trends in the Top 200 Drugs Marketed in the United States
-
Stepan, A. F.; Walker, D. P.; Bauman, J.; Price, D. A.; Baillie, T. A.; Kalgutkar, A. S.; Aleo, M. D. Structural Alert/Reactive Metabolite Concept as Applied in Medicinal Chemistry to Mitigate the Risk of Idiosyncratic Drug Toxicity: A Perspective Based on the Critical Examination of Trends in the Top 200 Drugs Marketed in the United States Chem. Res. Toxicol. 2011, 24 (9) 1345-1410
-
(2011)
Chem. Res. Toxicol.
, vol.24
, Issue.9
, pp. 1345-1410
-
-
Stepan, A.F.1
Walker, D.P.2
Bauman, J.3
Price, D.A.4
Baillie, T.A.5
Kalgutkar, A.S.6
Aleo, M.D.7
-
11
-
-
61649109015
-
The influence of lead discovery strategies on the properties of drug candidates
-
Keserue, G. M.; Makara, G. M. The influence of lead discovery strategies on the properties of drug candidates Nature Rev. Drug Discovery 2009, 8 (3) 203-212
-
(2009)
Nature Rev. Drug Discovery
, vol.8
, Issue.3
, pp. 203-212
-
-
Keserue, G.M.1
Makara, G.M.2
-
12
-
-
84884269208
-
-
version 1.1; Molecular Discovery: Middlesex, UK
-
MoKa, version 1.1; Molecular Discovery: Middlesex, UK, 2009.
-
(2009)
MoKa
-
-
-
13
-
-
65449166750
-
Prediction of human pharmacokinetics from preclinical information: Comparative accuracy of quantitative prediction approaches
-
Hosea, N. A.; Collard, W. T.; Cole, S.; Maurer, T. S.; Fang, R. X.; Jones, H.; Kakar, S. M.; Nakai, Y.; Smith, B. J.; Webster, R.; Beaumont, K. Prediction of human pharmacokinetics from preclinical information: comparative accuracy of quantitative prediction approaches J. Clin. Pharmacol. 2009, 49 (5) 513-533
-
(2009)
J. Clin. Pharmacol.
, vol.49
, Issue.5
, pp. 513-533
-
-
Hosea, N.A.1
Collard, W.T.2
Cole, S.3
Maurer, T.S.4
Fang, R.X.5
Jones, H.6
Kakar, S.M.7
Nakai, Y.8
Smith, B.J.9
Webster, R.10
Beaumont, K.11
-
14
-
-
52949127285
-
In silico modeling of nonspecific binding to human liver microsomes
-
Gao, H.; Yao, L.; Mathieu, H. W.; Zhang, Y.; Maurer, T. S.; Troutman, M. D.; Scott, D. O.; Ruggeri, R. B.; Lin, J. In silico modeling of nonspecific binding to human liver microsomes Drug Metab. Dispos. 2008, 36 (10) 2130-2135
-
(2008)
Drug Metab. Dispos.
, vol.36
, Issue.10
, pp. 2130-2135
-
-
Gao, H.1
Yao, L.2
Mathieu, H.W.3
Zhang, Y.4
Maurer, T.S.5
Troutman, M.D.6
Scott, D.O.7
Ruggeri, R.B.8
Lin, J.9
-
15
-
-
0035913059
-
ElogDoct: A Tool for Lipophilicity Determination in Drug Discovery. 2. Basic and Neutral Compounds
-
Lombardo, F.; Shalaeva, M. Y.; Tupper, K. A.; Gao, F. ElogDoct: A Tool for Lipophilicity Determination in Drug Discovery. 2. Basic and Neutral Compounds J. Med. Chem. 2001, 44 (15) 2490-2497
-
(2001)
J. Med. Chem.
, vol.44
, Issue.15
, pp. 2490-2497
-
-
Lombardo, F.1
Shalaeva, M.Y.2
Tupper, K.A.3
Gao, F.4
-
16
-
-
84876698035
-
Metabolism-guided drug design
-
Stepan, A. F.; Mascitti, V.; Beaumont, K.; Kalgutkar, A. S. Metabolism-guided drug design MedChemComm 2013, 4, 631-652
-
(2013)
MedChemComm
, vol.4
, pp. 631-652
-
-
Stepan, A.F.1
Mascitti, V.2
Beaumont, K.3
Kalgutkar, A.S.4
-
17
-
-
81555204763
-
Matched Molecular Pairs as a Medicinal Chemistry Tool
-
Griffen, E.; Leach, A. G.; Robb, G. R.; Warner, D. J. Matched Molecular Pairs as a Medicinal Chemistry Tool J. Med. Chem. 2011, 54 (22) 7739-7750
-
(2011)
J. Med. Chem.
, vol.54
, Issue.22
, pp. 7739-7750
-
-
Griffen, E.1
Leach, A.G.2
Robb, G.R.3
Warner, D.J.4
-
18
-
-
85016377807
-
Structure modification in chemical databases
-
Chemoinformatics in Drug Discovery
-
Kenny, P. W.; Sadowski, J., Structure modification in chemical databases. Methods Princ. Med. Chem. 2005, 23 (Chemoinformatics in Drug Discovery), 271-285.
-
(2005)
Methods Princ. Med. Chem.
, vol.23
, pp. 271-285
-
-
Kenny, P.W.1
Sadowski, J.2
-
19
-
-
33750976700
-
Matched Molecular Pairs as a Guide in the Optimization of Pharmaceutical Properties; A Study of Aqueous Solubility, Plasma Protein Binding and Oral Exposure
-
Leach, A. G.; Jones, H. D.; Cosgrove, D. A.; Kenny, P. W.; Ruston, L.; MacFaul, P.; Wood, J. M.; Colclough, N.; Law, B. Matched Molecular Pairs as a Guide in the Optimization of Pharmaceutical Properties; a Study of Aqueous Solubility, Plasma Protein Binding and Oral Exposure J. Med. Chem. 2006, 49 (23) 6672-6682
-
(2006)
J. Med. Chem.
, vol.49
, Issue.23
, pp. 6672-6682
-
-
Leach, A.G.1
Jones, H.D.2
Cosgrove, D.A.3
Kenny, P.W.4
Ruston, L.5
MacFaul, P.6
Wood, J.M.7
Colclough, N.8
Law, B.9
-
20
-
-
84858015797
-
Oxadiazoles in Medicinal Chemistry
-
Bostroem, J.; Hogner, A.; Llinas, A.; Wellner, E.; Plowright, A. T. Oxadiazoles in Medicinal Chemistry J. Med. Chem. 2012, 55 (5) 1817-1830
-
(2012)
J. Med. Chem.
, vol.55
, Issue.5
, pp. 1817-1830
-
-
Bostroem, J.1
Hogner, A.2
Llinas, A.3
Wellner, E.4
Plowright, A.T.5
-
21
-
-
84860433101
-
A medicinal chemistry perspective on melting point: Matched molecular pair analysis of the effects of simple descriptors on the melting point of drug-like compounds
-
Schultes, S.; de Graaf, C.; Berger, H.; Mayer, M.; Steffen, A.; Haaksma, E. E. J.; de Esch, I. J. P.; Leurs, R.; Kraemer, O. A medicinal chemistry perspective on melting point: matched molecular pair analysis of the effects of simple descriptors on the melting point of drug-like compounds MedChemComm 2012, 3 (5) 584-591
-
(2012)
MedChemComm
, vol.3
, Issue.5
, pp. 584-591
-
-
Schultes, S.1
De Graaf, C.2
Berger, H.3
Mayer, M.4
Steffen, A.5
Haaksma, E.E.J.6
De Esch, I.J.P.7
Leurs, R.8
Kraemer, O.9
-
22
-
-
33646715920
-
The Influence of Target Family and Functional Activity on the Physicochemical Properties of Pre-Clinical Compounds
-
Morphy, R. The Influence of Target Family and Functional Activity on the Physicochemical Properties of Pre-Clinical Compounds J. Med. Chem. 2006, 49 (10) 2969-2978
-
(2006)
J. Med. Chem.
, vol.49
, Issue.10
, pp. 2969-2978
-
-
Morphy, R.1
-
23
-
-
33745126636
-
Dependence of Molecular Properties on Proteomic Family for Marketed Oral Drugs
-
Vieth, M.; Sutherland, J. J. Dependence of Molecular Properties on Proteomic Family for Marketed Oral Drugs J. Med. Chem. 2006, 49 (12) 3451-3453
-
(2006)
J. Med. Chem.
, vol.49
, Issue.12
, pp. 3451-3453
-
-
Vieth, M.1
Sutherland, J.J.2
-
24
-
-
9744232909
-
Time-Related Differences in the Physical Property Profiles of Oral Drugs
-
Leeson, P. D.; Davis, A. M. Time-Related Differences in the Physical Property Profiles of Oral Drugs J. Med. Chem. 2004, 47 (25) 6338-6348
-
(2004)
J. Med. Chem.
, vol.47
, Issue.25
, pp. 6338-6348
-
-
Leeson, P.D.1
Davis, A.M.2
-
25
-
-
84884251280
-
-
Values for clogP were calculated using the BIOBYTE) program clogP, version 4.3
-
Values for clogP were calculated using the BIOBYTE (www.biobyte.com) program clogP, version 4.3.
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