-
2
-
-
11144320699
-
Navigating chemical space for biology and medicine
-
Lipinski C., and Hopkins A. Navigating chemical space for biology and medicine. Nature 432 (2004) 855-861
-
(2004)
Nature
, vol.432
, pp. 855-861
-
-
Lipinski, C.1
Hopkins, A.2
-
3
-
-
0043069489
-
Drug research: myths, hype and reality
-
Kubinyi H. Drug research: myths, hype and reality. Nat. Rev. Drug Discov. 2 (2003) 665-668
-
(2003)
Nat. Rev. Drug Discov.
, vol.2
, pp. 665-668
-
-
Kubinyi, H.1
-
4
-
-
33846155913
-
Structure-based maximal affinity model predicts small-molecule druggability
-
Cheng A.C., et al. Structure-based maximal affinity model predicts small-molecule druggability. Nat. Biotechnol. 25 (2007) 71-75
-
(2007)
Nat. Biotechnol.
, vol.25
, pp. 71-75
-
-
Cheng, A.C.1
-
6
-
-
35748934487
-
The influence of drug-like concepts on decision-making in medicinal chemistry
-
Leeson P.D., and Springthorpe B. 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
-
7
-
-
28844493408
-
Musings on ADME predictions and structure-activity relations
-
Testa B., et al. Musings on ADME predictions and structure-activity relations. Chem. Biodivers. 2 (2005) 1411-1427
-
(2005)
Chem. Biodivers.
, vol.2
, pp. 1411-1427
-
-
Testa, B.1
-
8
-
-
2342481809
-
Lessons learned from marketed and investigational prodrugs
-
Ettmayer P., et al. Lessons learned from marketed and investigational prodrugs. J. Med. Chem. 47 (2004) 2393-2404
-
(2004)
J. Med. Chem.
, vol.47
, pp. 2393-2404
-
-
Ettmayer, P.1
-
9
-
-
7444253306
-
Prodrug research: futile or fertile?
-
Testa B. Prodrug research: futile or fertile?. Biochem. Pharmacol. 68 (2004) 2097-2106
-
(2004)
Biochem. Pharmacol.
, vol.68
, pp. 2097-2106
-
-
Testa, B.1
-
10
-
-
84906476318
-
Prodrug objectives and design
-
Testa B., van de Waterbeemd H., Taylor J.B., and Triggle D.J. (Eds), Elsevier
-
Testa B. Prodrug objectives and design. In: Testa B., van de Waterbeemd H., Taylor J.B., and Triggle D.J. (Eds). ADME-Tox Approaches, Vol. 5 Comprehensive Medicinal Chemistry II (2007), Elsevier 1009-1041
-
(2007)
ADME-Tox Approaches, Vol. 5 Comprehensive Medicinal Chemistry II
, pp. 1009-1041
-
-
Testa, B.1
-
11
-
-
0037208308
-
Property distribution: differences between drugs, natural products, and molecules from combinatorial chemistry
-
Feher M., and Schmidt J.M. Property distribution: differences between drugs, natural products, and molecules from combinatorial chemistry. J. Chem. Inf. Comput. Sci. 43 (2003) 218-227
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 218-227
-
-
Feher, M.1
Schmidt, J.M.2
-
12
-
-
0032572819
-
Can we learn to distinguish between "drug-like" and "nondrug-like" molecules? J
-
Ajay A., et al. Can we learn to distinguish between "drug-like" and "nondrug-like" molecules? J. Med. Chem. 41 (1998) 3314-3324
-
(1998)
Med. Chem.
, vol.41
, pp. 3314-3324
-
-
Ajay, A.1
-
13
-
-
0032572816
-
A scoring scheme for discriminating between drugs and nondrugs
-
Sadowski J., and Kubinyi H. A scoring scheme for discriminating between drugs and nondrugs. J. Med. Chem. 41 (1998) 3325-3329
-
(1998)
J. Med. Chem.
, vol.41
, pp. 3325-3329
-
-
Sadowski, J.1
Kubinyi, H.2
-
14
-
-
33846886129
-
Separating drugs from nondrugs: a statistical approach using atom pair distribution
-
Hutter M.C. Separating drugs from nondrugs: a statistical approach using atom pair distribution. J. Chem. Inf. Comput. Sci. 47 (2007) 186-194
-
(2007)
J. Chem. Inf. Comput. Sci.
, vol.47
, pp. 186-194
-
-
Hutter, M.C.1
-
15
-
-
33846856722
-
Measuring CAMD technique performance. 2. How "druglike" are drugs? Implications of random test set selection exemplified using druglikeness classification models
-
Good A.C., and Hermsmeier M.A. Measuring CAMD technique performance. 2. How "druglike" are drugs? Implications of random test set selection exemplified using druglikeness classification models. J. Chem. Inf. Comput. Sci. 47 (2007) 110-114
-
(2007)
J. Chem. Inf. Comput. Sci.
, vol.47
, pp. 110-114
-
-
Good, A.C.1
Hermsmeier, M.A.2
-
16
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski C.A., 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
-
17
-
-
17644380257
-
Predicting drug disposition via application of BCS: transport/absorption/elimination interplay and development of a biopharmaceutics drug disposition classification system
-
Wu C.Y., and Benet L.Z. 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
-
18
-
-
0035324944
-
Molecular complexity and its impact on the probability of finding leads for drug discovery
-
Hann M.M., et al. Molecular complexity and its impact on the probability of finding leads for drug discovery. J. Chem. Inf. Comput. Sci. 41 (2001) 856-864
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 856-864
-
-
Hann, M.M.1
-
19
-
-
0035438391
-
Is there a difference between leads and drugs? A historical perspective
-
Oprea T.I., et al. Is there a difference between leads and drugs? A historical perspective. J. Chem. Inf. Comput. Sci. 41 (2001) 1308-1315
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1308-1315
-
-
Oprea, T.I.1
-
20
-
-
0036589285
-
Current trends in lead discovery: are we looking for the appropriate properties?
-
Oprea T.I. Current trends in lead discovery: are we looking for the appropriate properties?. J. Comput. Aided Mol. Design 16 (2002) 325-334
-
(2002)
J. Comput. Aided Mol. Design
, vol.16
, pp. 325-334
-
-
Oprea, T.I.1
-
21
-
-
0037030653
-
Molecular properties that influence the oral bioavailability of drug candidates
-
Veber D.F., 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
-
22
-
-
2942564021
-
Pursuing the leadlikeness concept in pharmaceutical research
-
Hann M.M., and Oprea T.I. Pursuing the leadlikeness concept in pharmaceutical research. Curr. Opin. Chem. Biol. 8 (2004) 255-263
-
(2004)
Curr. Opin. Chem. Biol.
, vol.8
, pp. 255-263
-
-
Hann, M.M.1
Oprea, T.I.2
-
23
-
-
4644301831
-
Molecular properties that influence oral drug-like behavior
-
Lajiness M.S., et al. Molecular properties that influence oral drug-like behavior. Curr. Opin. Drug Discov. Dev. 7 (2004) 470-477
-
(2004)
Curr. Opin. Drug Discov. Dev.
, vol.7
, pp. 470-477
-
-
Lajiness, M.S.1
-
24
-
-
0347361638
-
Characteristic physical properties and structural fragments of marketed oral drugs
-
Vieth M., et al. Characteristic physical properties and structural fragments of marketed oral drugs. J. Med. Chem. 47 (2004) 224-232
-
(2004)
J. Med. Chem.
, vol.47
, pp. 224-232
-
-
Vieth, M.1
-
25
-
-
9744232909
-
Time-related differences in the physical property profiles of oral drugs
-
Leeson P.D., and Davis A.M. Time-related differences in the physical property profiles of oral drugs. J. Med. Chem. 47 (2004) 63386348
-
(2004)
J. Med. Chem.
, vol.47
, pp. 63386348
-
-
Leeson, P.D.1
Davis, A.M.2
-
26
-
-
13444250951
-
In silico prediction of membrane permeability from calculated molecular parameters
-
Refsgaard H.H.F., et al. In silico prediction of membrane permeability from calculated molecular parameters. J. Med. Chem. 48 (2005) 805-811
-
(2005)
J. Med. Chem.
, vol.48
, pp. 805-811
-
-
Refsgaard, H.H.F.1
-
27
-
-
33746071900
-
A pactical view of "druggability"
-
Keller T.H., et al. A pactical view of "druggability". Curr. Opin. Chem. Biol. 10 (2006) 357-361
-
(2006)
Curr. Opin. Chem. Biol.
, vol.10
, pp. 357-361
-
-
Keller, T.H.1
-
28
-
-
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. 49 (2006) 2969-2978
-
(2006)
J. Med. Chem.
, vol.49
, pp. 2969-2978
-
-
Morphy, R.1
-
29
-
-
33745126636
-
Dependence of molecular properties on proteomic family for marketed oral drugs
-
Vieth M., and Sutherland J.J. Dependence of molecular properties on proteomic family for marketed oral drugs. J. Med. Chem. 49 (2006) 3451-3453
-
(2006)
J. Med. Chem.
, vol.49
, pp. 3451-3453
-
-
Vieth, M.1
Sutherland, J.J.2
-
30
-
-
33751239466
-
In silico ADMET traffic lights as a tool for the prioritization of HTS hits
-
Lobell M., et al. In silico ADMET traffic lights as a tool for the prioritization of HTS hits. ChemMedChem 1 (2006) 1229-1236
-
(2006)
ChemMedChem
, vol.1
, pp. 1229-1236
-
-
Lobell, M.1
-
31
-
-
18244370266
-
A bioavailability score
-
Martin Y.C. A bioavailability score. J. Med. Chem. 48 (2005) 3164-3170
-
(2005)
J. Med. Chem.
, vol.48
, pp. 3164-3170
-
-
Martin, Y.C.1
-
32
-
-
0037178110
-
The solute-solvent system: solvent constraints on the conformational dynamics of acetylcholine
-
Vistoli G., et al. The solute-solvent system: solvent constraints on the conformational dynamics of acetylcholine. J. Am. Chem. Soc. 124 (2002) 7472-7480
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 7472-7480
-
-
Vistoli, G.1
-
33
-
-
15444370986
-
Solvent constraints on the property space of acetylcholine. I. Isotropic solvents
-
Vistoli G., et al. Solvent constraints on the property space of acetylcholine. I. Isotropic solvents. J. Med. Chem. 48 (2005) 1759-1767
-
(2005)
J. Med. Chem.
, vol.48
, pp. 1759-1767
-
-
Vistoli, G.1
-
34
-
-
27444438252
-
Solvent constraints on the property space of acetylcholine. II. Ordered media
-
Vistoli G., et al. Solvent constraints on the property space of acetylcholine. II. Ordered media. J. Med. Chem. 48 (2005) 6926-6935
-
(2005)
J. Med. Chem.
, vol.48
, pp. 6926-6935
-
-
Vistoli, G.1
-
35
-
-
34447630261
-
The conformational and property space of acetylcholine bound to muscarinic receptors: an entropy component accounts for the subtype selectivity of acetylcholine
-
Vistoli G., et al. The conformational and property space of acetylcholine bound to muscarinic receptors: an entropy component accounts for the subtype selectivity of acetylcholine. Arch. Biochem. Biophys. 464 (2007) 112-121
-
(2007)
Arch. Biochem. Biophys.
, vol.464
, pp. 112-121
-
-
Vistoli, G.1
-
36
-
-
33745020177
-
Muscarinic receptors: a comparative analysis of structural features and binding modes through homology modelling and molecular docking
-
Pedretti A., et al. Muscarinic receptors: a comparative analysis of structural features and binding modes through homology modelling and molecular docking. Chem. Biodiver. 3 (2006) 481-501
-
(2006)
Chem. Biodiver.
, vol.3
, pp. 481-501
-
-
Pedretti, A.1
-
37
-
-
0028411658
-
Molecular lipophilicity potential, a tool in 3D-QSAR. Method and applications
-
Gaillard P., et al. Molecular lipophilicity potential, a tool in 3D-QSAR. Method and applications. J. Comput. Aided Mol. Design 8 (1994) 83-96
-
(1994)
J. Comput. Aided Mol. Design
, vol.8
, pp. 83-96
-
-
Gaillard, P.1
-
38
-
-
0031517389
-
Computational approaches to lipophilicity: methods and applications
-
Carrupt P.A., et al. Computational approaches to lipophilicity: methods and applications. Rev. Comput. Chem. 11 (1997) 241-315
-
(1997)
Rev. Comput. Chem.
, vol.11
, pp. 241-315
-
-
Carrupt, P.A.1
-
39
-
-
0036284090
-
VEGA: a versatile program to convert, handle and visualize molecular structure on windows-based PCs
-
Pedretti A., Villa L., and Vistoli G. VEGA: a versatile program to convert, handle and visualize molecular structure on windows-based PCs. J. Mol. Graph 21 (2002) 47-49
-
(2002)
J. Mol. Graph
, vol.21
, pp. 47-49
-
-
Pedretti, A.1
Villa, L.2
Vistoli, G.3
-
40
-
-
22744455997
-
Range and sensitivity as descriptors of molecular property spaces in dynamic QSAR analyses
-
Vistoli G., et al. Range and sensitivity as descriptors of molecular property spaces in dynamic QSAR analyses. J. Med. Chem. 48 (2005) 4947-4952
-
(2005)
J. Med. Chem.
, vol.48
, pp. 4947-4952
-
-
Vistoli, G.1
-
42
-
-
0025826820
-
Morphine 6-glucuronide and morphine 3-glucuronide as molecular chameleons with unexpected lipophilicity
-
Carrupt P.A., et al. Morphine 6-glucuronide and morphine 3-glucuronide as molecular chameleons with unexpected lipophilicity. J. Med. Chem. 34 (1991) 1272-1275
-
(1991)
J. Med. Chem.
, vol.34
, pp. 1272-1275
-
-
Carrupt, P.A.1
-
43
-
-
2342599148
-
Molecular size as the main determinant of solute maximum flux across the skin
-
Magnusson B.M., et al. Molecular size as the main determinant of solute maximum flux across the skin. J. Invest. Dermatol. 122 (2004) 993-999
-
(2004)
J. Invest. Dermatol.
, vol.122
, pp. 993-999
-
-
Magnusson, B.M.1
-
44
-
-
1642579652
-
Quantitative structure-permeation relationships (QSPeRs) to predict skin permeation: a critical evaluation
-
Geinoz S., et al. Quantitative structure-permeation relationships (QSPeRs) to predict skin permeation: a critical evaluation. Pharm. Res. 21 (2004) 83-92
-
(2004)
Pharm. Res.
, vol.21
, pp. 83-92
-
-
Geinoz, S.1
-
45
-
-
0034851801
-
Development of molecular hydrogen bonding potentials (MHBPs) and their application to structure-permeation relations
-
Rey S., et al. Development of molecular hydrogen bonding potentials (MHBPs) and their application to structure-permeation relations. J. Comput. Aided Mol. Design 19 (2001) 521-535
-
(2001)
J. Comput. Aided Mol. Design
, vol.19
, pp. 521-535
-
-
Rey, S.1
|