-
1
-
-
4344645978
-
Can the pharmaceutical industry reduce attrition rates?
-
I. Kola, and J. Landis Can the pharmaceutical industry reduce attrition rates? Nat. Rev. Drug Discov. 3 2004 711 716
-
(2004)
Nat. Rev. Drug Discov.
, vol.3
, pp. 711-716
-
-
Kola, I.1
Landis, J.2
-
2
-
-
80053471789
-
The influence of the 'organizational factor' on compound quality in drug discovery
-
P.D. Leeson, and S.A. St-Gallay The influence of the 'organizational factor' on compound quality in drug discovery Nat. Rev. Drug Discov. 10 2011 749 765
-
(2011)
Nat. Rev. Drug Discov.
, vol.10
, pp. 749-765
-
-
Leeson, P.D.1
St-Gallay, S.A.2
-
3
-
-
77649234756
-
How to improve R&D productivity: The pharmaceutical industry's grand challenge
-
S.M. Paul, and et al. How to improve R&D productivity: the pharmaceutical industry's grand challenge Nat. Rev. Drug Discov. 9 2010 203 214
-
(2010)
Nat. Rev. Drug Discov.
, vol.9
, pp. 203-214
-
-
Paul, S.M.1
-
5
-
-
84860359784
-
Finding the sweet spot: The role of nature and nurture in medicinal chemistry
-
M.M. Hann, and G.M. Keserü Finding the sweet spot: the role of nature and nurture in medicinal chemistry Nat. Rev. Drug Discov. 11 2012 355 365
-
(2012)
Nat. Rev. Drug Discov.
, vol.11
, pp. 355-365
-
-
Hann, M.M.1
Keserü, G.M.2
-
6
-
-
84885734081
-
A fingerprint pair analysis of hERG inhibition data
-
C. Springer, and K.L. Sokolnicki A fingerprint pair analysis of hERG inhibition data Chem. Cent. J. 7 2013 167
-
(2013)
Chem. Cent. J.
, vol.7
, pp. 167
-
-
Springer, C.1
Sokolnicki, K.L.2
-
7
-
-
33847336843
-
A quantitative assessment of hERG liability as a function of lipophilicity
-
M.J. Waring, and C. Johnstone A quantitative assessment of hERG liability as a function of lipophilicity Bioorg. Med. Chem. Lett. 17 2007 1759 1764
-
(2007)
Bioorg. Med. Chem. Lett.
, vol.17
, pp. 1759-1764
-
-
Waring, M.J.1
Johnstone, C.2
-
8
-
-
77951212394
-
Phospholipidosis as a function of basicity, lipophilicity, and volume of distribution of compounds
-
U.M. Hanumegowda, and et al. Phospholipidosis as a function of basicity, lipophilicity, and volume of distribution of compounds Chem. Res. Toxicol. 23 2010 749 755
-
(2010)
Chem. Res. Toxicol.
, vol.23
, pp. 749-755
-
-
Hanumegowda, U.M.1
-
10
-
-
84918501106
-
Identification and mitigation of a reactive metabolite liability associated with aminoimidazoles
-
A. Srivastava, and et al. Identification and mitigation of a reactive metabolite liability associated with aminoimidazoles Chem. Res. Toxicol. 27 2014 1586 1597
-
(2014)
Chem. Res. Toxicol.
, vol.27
, pp. 1586-1597
-
-
Srivastava, A.1
-
11
-
-
84869104155
-
Mitigating the inhibition of human bile salt export pump by drugs: Opportunities provided by physicochemical property modulation, in silico modeling, and structural modification
-
D.J. Warner, and et al. Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification Drug Metab. Dispos. 40 2012 2332 2341
-
(2012)
Drug Metab. Dispos.
, vol.40
, pp. 2332-2341
-
-
Warner, D.J.1
-
12
-
-
84881137095
-
Modeling and simulation as a tool to bridge efficacy and safety data in special populations
-
L. Harnisch, and et al. Modeling and simulation as a tool to bridge efficacy and safety data in special populations CPT Pharmacometrics Syst. Pharmacol. 2 2013 e28
-
(2013)
CPT Pharmacometrics Syst. Pharmacol.
, vol.2
, pp. e28
-
-
Harnisch, L.1
-
13
-
-
84860690620
-
Can the flow of medicines be improved? Fundamental pharmacokinetic and pharmacological principles toward improving Phase II survival
-
P. Morgan, and et al. Can the flow of medicines be improved? Fundamental pharmacokinetic and pharmacological principles toward improving Phase II survival Drug Discov. Today 17 2012 419 424
-
(2012)
Drug Discov. Today
, vol.17
, pp. 419-424
-
-
Morgan, P.1
-
14
-
-
84875779756
-
Application of in silico, in vitro and preclinical pharmacokinetic data for the effective and efficient prediction of human pharmacokinetics
-
K.H. Grime, and et al. Application of in silico, in vitro and preclinical pharmacokinetic data for the effective and efficient prediction of human pharmacokinetics Mol. Pharm. 10 2013 1191 1206
-
(2013)
Mol. Pharm.
, vol.10
, pp. 1191-1206
-
-
Grime, K.H.1
-
15
-
-
0037030653
-
Molecular properties that influence the oral bioavailability of drug candidates
-
D.F. Veber, and et al. Molecular properties that influence the oral bioavailability of drug candidates J. Med. Chem. 45 2002 2615 2623
-
(2002)
J. Med. Chem.
, vol.45
, pp. 2615-2623
-
-
Veber, D.F.1
-
16
-
-
65449179589
-
Defining optimum lipophilicity and molecular weight ranges for drug candidates - molecular weight dependent lower logD limits based on permeability
-
M.J. Waring Defining optimum lipophilicity and molecular weight ranges for drug candidates - molecular weight dependent lower logD limits based on permeability Bioorg. Med. Chem. Lett. 19 2009 2844 2851
-
(2009)
Bioorg. Med. Chem. Lett.
, vol.19
, pp. 2844-2851
-
-
Waring, M.J.1
-
17
-
-
13244266921
-
Lead- and drug-like compounds: The rule-of-five revolution
-
C.A. Lipinski Lead- and drug-like compounds: the rule-of-five revolution Drug Discov. Today Technol. 1 2004 337 341
-
(2004)
Drug Discov. Today Technol.
, vol.1
, pp. 337-341
-
-
Lipinski, C.A.1
-
18
-
-
9744232909
-
Time-related differences in the physical property profiles of oral drugs
-
P.D. Leeson, and A.M. Davis Time-related differences in the physical property profiles of oral drugs J. Med. Chem. 47 2004 6338 6348
-
(2004)
J. Med. Chem.
, vol.47
, pp. 6338-6348
-
-
Leeson, P.D.1
Davis, A.M.2
-
19
-
-
0037468884
-
A comparison of physiochemical property profiles of development and marketed oral drugs
-
M.C. Wenlock, and et al. A comparison of physiochemical property profiles of development and marketed oral drugs J. Med. Chem. 46 2003 1250 1256
-
(2003)
J. Med. Chem.
, vol.46
, pp. 1250-1256
-
-
Wenlock, M.C.1
-
20
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
C.A. Lipinski, and et al. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug Deliv. Rev. 23 1997 3 25
-
(1997)
Adv. Drug Deliv. Rev.
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
-
21
-
-
84866244593
-
Softening the Rule of Five - where to draw the line?
-
J. Petit, and et al. Softening the Rule of Five - where to draw the line? Bioorg. Med. Chem. 20 2012 5343 5351
-
(2012)
Bioorg. Med. Chem.
, vol.20
, pp. 5343-5351
-
-
Petit, J.1
-
22
-
-
84909586310
-
Oral druggable space beyond the rule of 5: Insights from drugs and clinical candidates
-
B.C. Doak, and et al. Oral druggable space beyond the rule of 5: insights from drugs and clinical candidates Chem. Biol. 21 2014 1115 1142
-
(2014)
Chem. Biol.
, vol.21
, pp. 1115-1142
-
-
Doak, B.C.1
-
23
-
-
39749181550
-
Generation of a set of simple, interpretable ADMET rules of thumb
-
M.P. Gleeson Generation of a set of simple, interpretable ADMET rules of thumb J. Med. Chem. 51 2008 817 834
-
(2008)
J. Med. Chem.
, vol.51
, pp. 817-834
-
-
Gleeson, M.P.1
-
24
-
-
84881315859
-
The 'Rule of Three' for fragment-based drug discovery: Where are we now?
-
H. Jhoti, and et al. The 'Rule of Three' for fragment-based drug discovery: where are we now? Nat. Rev. Drug Discov. 12 2013 644
-
(2013)
Nat. Rev. Drug Discov.
, vol.12
, pp. 644
-
-
Jhoti, H.1
-
25
-
-
84856201851
-
Quantifying the chemical beauty of drugs
-
G.R. Bickerton, and et al. Quantifying the chemical beauty of drugs Nat. Chem. 4 2012 90 98
-
(2012)
Nat. Chem.
, vol.4
, pp. 90-98
-
-
Bickerton, G.R.1
-
26
-
-
84921646114
-
How experimental errors influence drug metabolism and pharmacokinetic QSAR/QSPR models
-
M.C. Wenlock, and L.A. Carlsson How experimental errors influence drug metabolism and pharmacokinetic QSAR/QSPR models J. Chem. Inf. Model. 55 2015 125 134
-
(2015)
J. Chem. Inf. Model.
, vol.55
, pp. 125-134
-
-
Wenlock, M.C.1
Carlsson, L.A.2
-
27
-
-
84857737608
-
Multi-parameter optimization: Identifying high quality compounds with a balance of properties
-
M.D. Segall Multi-parameter optimization: identifying high quality compounds with a balance of properties Curr. Pharm. Des. 18 2012 1292 1310
-
(2012)
Curr. Pharm. Des.
, vol.18
, pp. 1292-1310
-
-
Segall, M.D.1
-
28
-
-
82355182398
-
Applying medicinal chemistry transformations and multiparameter optimization to guide the search for high-quality leads and candidates
-
M. Segall, and et al. Applying medicinal chemistry transformations and multiparameter optimization to guide the search for high-quality leads and candidates J. Chem. Inf. Model. 51 2011 2967 2976
-
(2011)
J. Chem. Inf. Model.
, vol.51
, pp. 2967-2976
-
-
Segall, M.1
-
29
-
-
67649962669
-
Rapid assessment of a novel series of selective CB(2) agonists using parallel synthesis protocols: A lipophilic efficiency (LipE) analysis
-
T. Ryckmans, and et al. Rapid assessment of a novel series of selective CB(2) agonists using parallel synthesis protocols: a lipophilic efficiency (LipE) analysis Bioorg. Med. Chem. Lett. 19 2009 4406 4409
-
(2009)
Bioorg. Med. Chem. Lett.
, vol.19
, pp. 4406-4409
-
-
Ryckmans, T.1
-
30
-
-
35748934487
-
The influence of drug-like concepts on decision-making in medicinal chemistry
-
P.D. Leeson, and B. Springthorpe The influence of drug-like concepts on decision-making in medicinal chemistry Nat. Rev. Drug Discov. 6 2007 881 890
-
(2007)
Nat. Rev. Drug Discov.
, vol.6
, pp. 881-890
-
-
Leeson, P.D.1
Springthorpe, B.2
-
31
-
-
80255131239
-
Kinetic efficiency: The missing metric for enhancing compound quality?
-
G.A. Holdgate, and A.L. Gill Kinetic efficiency: the missing metric for enhancing compound quality? Drug Discov. Today 16 2011 910 913
-
(2011)
Drug Discov. Today
, vol.16
, pp. 910-913
-
-
Holdgate, G.A.1
Gill, A.L.2
-
32
-
-
33646715920
-
The influence of target family and functional activity on the physicochemical properties of pre-clinical compounds
-
R. Morphy The influence of target family and functional activity on the physicochemical properties of pre-clinical compounds J. Med. Chem. 49 2006 2969 2978
-
(2006)
J. Med. Chem.
, vol.49
, pp. 2969-2978
-
-
Morphy, R.1
-
33
-
-
22844448564
-
Oral delivery of G protein-coupled receptor modulators: An explanation for the observed class difference
-
K. Beaumont, and et al. Oral delivery of G protein-coupled receptor modulators: an explanation for the observed class difference Bioorg. Med. Chem. Lett. 15 2005 3658 3664
-
(2005)
Bioorg. Med. Chem. Lett.
, vol.15
, pp. 3658-3664
-
-
Beaumont, K.1
-
34
-
-
58149193205
-
Allosteric modulators of GPCRs: A novel approach for the treatment of CNS disorders
-
P.J. Conn, and et al. Allosteric modulators of GPCRs: a novel approach for the treatment of CNS disorders Nat. Rev. Drug Discov. 8 2009 41 54
-
(2009)
Nat. Rev. Drug Discov.
, vol.8
, pp. 41-54
-
-
Conn, P.J.1
-
35
-
-
33947401068
-
Beta-arrestins and cell signaling
-
S.M. DeWire, and et al. Beta-arrestins and cell signaling Annu. Rev. Physiol. 69 2007 483 510
-
(2007)
Annu. Rev. Physiol.
, vol.69
, pp. 483-510
-
-
DeWire, S.M.1
-
36
-
-
49849094738
-
Physiochemical drug properties associated with in vivo toxicological outcomes
-
J.D. Hughes, and et al. Physiochemical drug properties associated with in vivo toxicological outcomes Bioorg. Med. Chem. Lett. 18 2008 4872 4875
-
(2008)
Bioorg. Med. Chem. Lett.
, vol.18
, pp. 4872-4875
-
-
Hughes, J.D.1
-
37
-
-
77649341203
-
Correlations between no observed effect level and selected parameters of the chemical structure for veterinary drugs
-
T. Grabowski, and et al. Correlations between no observed effect level and selected parameters of the chemical structure for veterinary drugs Toxicol. In Vitro 24 2010 953 959
-
(2010)
Toxicol. in Vitro
, vol.24
, pp. 953-959
-
-
Grabowski, T.1
-
38
-
-
84879866133
-
A critical assessment of modeling safety-related drug attrition
-
D. Muthas, and et al. A critical assessment of modeling safety-related drug attrition MedChemComm 4 2013 1058 1065
-
(2013)
MedChemComm
, vol.4
, pp. 1058-1065
-
-
Muthas, D.1
-
39
-
-
84884590180
-
Big pharma screening collections: More of the same or unique libraries? the AstraZeneca-Bayer Pharma AG case
-
T. Kogej, and et al. Big pharma screening collections: more of the same or unique libraries? The AstraZeneca-Bayer Pharma AG case Drug Discov. Today 18 2013 1014 1024
-
(2013)
Drug Discov. Today
, vol.18
, pp. 1014-1024
-
-
Kogej, T.1
-
40
-
-
84890530151
-
Improving the odds of success in drug discovery: Choosing the best compounds for in vivo toxicology studies
-
T.T. Wager, and et al. Improving the odds of success in drug discovery: choosing the best compounds for in vivo toxicology studies J. Med. Chem. 56 2013 9771 9779
-
(2013)
J. Med. Chem.
, vol.56
, pp. 9771-9779
-
-
Wager, T.T.1
-
41
-
-
17644380257
-
Predicting drug disposition via application of BCS: Transport/absorption/elimination interplay and development of a biopharmaceutics drug disposition classification system
-
C.Y. Wu, and L.Z. Benet Predicting drug disposition via application of BCS: transport/absorption/elimination interplay and development of a biopharmaceutics drug disposition classification system Pharm. Res. 22 2005 11 23
-
(2005)
Pharm. Res.
, vol.22
, pp. 11-23
-
-
Wu, C.Y.1
Benet, L.Z.2
-
42
-
-
83555174958
-
BDDCS applied to over 900 drugs
-
L.Z. Benet, and et al. BDDCS applied to over 900 drugs AAPS J. 13 2011 519 547
-
(2011)
AAPS J.
, vol.13
, pp. 519-547
-
-
Benet, L.Z.1
-
43
-
-
0017360990
-
The measurement of observer agreement for categorical data
-
J.R. Landis, and G.G. Koch The measurement of observer agreement for categorical data Biometrics 33 1977 159 174
-
(1977)
Biometrics
, vol.33
, pp. 159-174
-
-
Landis, J.R.1
Koch, G.G.2
-
44
-
-
84863894140
-
Physicochemical property space of hepatobiliary transport and computational models for predicting rat biliary excretion
-
M.V. Varma, and et al. Physicochemical property space of hepatobiliary transport and computational models for predicting rat biliary excretion Drug Metab. Dispos. 40 2012 1527 1537
-
(2012)
Drug Metab. Dispos.
, vol.40
, pp. 1527-1537
-
-
Varma, M.V.1
-
45
-
-
84878779623
-
Medicinal chemistry design principles for liver targeting through OATP transporters
-
M. Tu, and et al. Medicinal chemistry design principles for liver targeting through OATP transporters Curr. Top. Med. Chem. 13 2013 857 866
-
(2013)
Curr. Top. Med. Chem.
, vol.13
, pp. 857-866
-
-
Tu, M.1
-
46
-
-
84872229531
-
Clinical significance of organic anion transporting polypeptides (OATPs) in drug disposition: Their roles in hepatic clearance and intestinal absorption
-
Y. Shitara, and et al. Clinical significance of organic anion transporting polypeptides (OATPs) in drug disposition: their roles in hepatic clearance and intestinal absorption Biopharm. Drug Dispos. 34 2013 45 78
-
(2013)
Biopharm. Drug Dispos.
, vol.34
, pp. 45-78
-
-
Shitara, Y.1
-
47
-
-
84861494749
-
Classification of inhibitors of hepatic organic anion transporting polypeptides (OATPs): Influence of protein expression on drug-drug interactions
-
M. Karlgren, and et al. Classification of inhibitors of hepatic organic anion transporting polypeptides (OATPs): influence of protein expression on drug-drug interactions J. Med. Chem. 55 2012 4740 4763
-
(2012)
J. Med. Chem.
, vol.55
, pp. 4740-4763
-
-
Karlgren, M.1
-
48
-
-
84902499723
-
Validity of ligand efficiency metrics
-
C.W. Murray, and et al. Validity of ligand efficiency metrics ACS Med. Chem. Lett. 5 2014 616 618
-
(2014)
ACS Med. Chem. Lett.
, vol.5
, pp. 616-618
-
-
Murray, C.W.1
-
49
-
-
17044403086
-
Ligand efficiency indices as guideposts for drug discovery
-
C. Abad-Zapatero, and J.T. Metz Ligand efficiency indices as guideposts for drug discovery Drug Discov. Today 10 2005 464 469
-
(2005)
Drug Discov. Today
, vol.10
, pp. 464-469
-
-
Abad-Zapatero, C.1
Metz, J.T.2
-
50
-
-
0032811868
-
Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration
-
D.E. Clark Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration J. Pharm. Sci. 88 1999 815 821
-
(1999)
J. Pharm. Sci.
, vol.88
, pp. 815-821
-
-
Clark, D.E.1
-
51
-
-
33751301012
-
Pharmacophore-based discovery of ligands for drug transporters
-
C. Chang, and et al. Pharmacophore-based discovery of ligands for drug transporters Adv. Drug Deliv. Rev. 58 2006 1431 1450
-
(2006)
Adv. Drug Deliv. Rev.
, vol.58
, pp. 1431-1450
-
-
Chang, C.1
-
52
-
-
46849091131
-
Toward prediction of alkane/water partition coefficients
-
A. Toulmin, and et al. Toward prediction of alkane/water partition coefficients J. Med. Chem. 51 2008 3720 3730
-
(2008)
J. Med. Chem.
, vol.51
, pp. 3720-3730
-
-
Toulmin, A.1
-
53
-
-
84899498454
-
How drug-like are 'ugly' drugs: Do drug-likeness metrics predict ADME behaviour in humans?
-
T.J. Ritchie, and S.J. Macdonald How drug-like are 'ugly' drugs: do drug-likeness metrics predict ADME behaviour in humans? Drug Discov. Today 19 2014 489 495
-
(2014)
Drug Discov. Today
, vol.19
, pp. 489-495
-
-
Ritchie, T.J.1
MacDonald, S.J.2
-
54
-
-
84881326128
-
Understanding the molecular properties and metabolism of top prescribed drugs
-
H.A. Zhong, and et al. Understanding the molecular properties and metabolism of top prescribed drugs Curr. Top. Med. Chem. 13 2013 1290 1307
-
(2013)
Curr. Top. Med. Chem.
, vol.13
, pp. 1290-1307
-
-
Zhong, H.A.1
-
55
-
-
77649216536
-
Membrane transporters in drug development
-
International Transporter Consortium Membrane transporters in drug development Nat. Rev. Drug Discov. 9 2010 215 236
-
(2010)
Nat. Rev. Drug Discov.
, vol.9
, pp. 215-236
-
-
-
56
-
-
80052974259
-
Improving drug candidates by design: A focus on physicochemical properties as a means of improving compound disposition and safety
-
N.A. Meanwell Improving drug candidates by design: a focus on physicochemical properties as a means of improving compound disposition and safety Chem. Res. Toxicol. 24 2011 1420 1456
-
(2011)
Chem. Res. Toxicol.
, vol.24
, pp. 1420-1456
-
-
Meanwell, N.A.1
-
57
-
-
84879605416
-
High lipophilicity and high daily dose of oral medications are associated with significant risk for drug-induced liver injury
-
M. Chen, and et al. High lipophilicity and high daily dose of oral medications are associated with significant risk for drug-induced liver injury Hepatology 58 2013 388 396
-
(2013)
Hepatology
, vol.58
, pp. 388-396
-
-
Chen, M.1
-
58
-
-
70349103856
-
A zone classification system for risk assessment of idiosyncratic drug toxicity using daily dose and covalent binding
-
S. Nakayama, and et al. A zone classification system for risk assessment of idiosyncratic drug toxicity using daily dose and covalent binding Drug Metab. Dispos. 37 2009 1970 1977
-
(2009)
Drug Metab. Dispos.
, vol.37
, pp. 1970-1977
-
-
Nakayama, S.1
-
59
-
-
0033621044
-
The maximal affinity of ligands
-
I.D. Kuntz, and et al. The maximal affinity of ligands Proc. Natl. Acad. Sci. U. S. A. 96 1999 9997 10002
-
(1999)
Proc. Natl. Acad. Sci. U. S. A.
, vol.96
, pp. 9997-10002
-
-
Kuntz, I.D.1
-
60
-
-
0141726877
-
A 'Rule of Three' for fragment-based lead discovery?
-
M. Congreve, and et al. A 'Rule of Three' for fragment-based lead discovery? Drug Discov. Today 8 2003 876 877
-
(2003)
Drug Discov. Today
, vol.8
, pp. 876-877
-
-
Congreve, M.1
-
61
-
-
61649109015
-
The influence of lead discovery strategies on the properties of drug candidates
-
G.M. Keseru, and G.M. Makara The influence of lead discovery strategies on the properties of drug candidates Nat. Rev. Drug Discov. 8 2009 203 212
-
(2009)
Nat. Rev. Drug Discov.
, vol.8
, pp. 203-212
-
-
Keseru, G.M.1
Makara, G.M.2
-
62
-
-
77953693716
-
Drug efficiency: A new concept to guide lead optimization programs towards the selection of better clinical candidates
-
S. Braggio, and et al. Drug efficiency: a new concept to guide lead optimization programs towards the selection of better clinical candidates Expert Opin. Drug Discov. 5 2010 609 618
-
(2010)
Expert Opin. Drug Discov.
, vol.5
, pp. 609-618
-
-
Braggio, S.1
-
63
-
-
84893307473
-
The role of ligand efficiency metrics in drug discovery
-
A.L. Hopkins, G.M. Keserü, P.D. Leeson, D.C. Rees, and C.H. Reynolds The role of ligand efficiency metrics in drug discovery Nat. Rev. Drug Discov. 13 2014 105 121
-
(2014)
Nat. Rev. Drug Discov.
, vol.13
, pp. 105-121
-
-
Hopkins, A.L.1
Keserü, G.M.2
Leeson, P.D.3
Rees, D.C.4
Reynolds, C.H.5
|