-
1
-
-
0029002969
-
A mechanistic link between an inherited and an acquired cardiac arrthytmia: HERG encodes the IKr potassium channel
-
10.1016/0092-8674(95)90340-2, 7736582
-
Sanguinetti MC, Jiang C, Curran ME, Keating MT. A mechanistic link between an inherited and an acquired cardiac arrthytmia: HERG encodes the IKr potassium channel. Cell 1995, 81(2):299-307. 10.1016/0092-8674(95)90340-2, 7736582.
-
(1995)
Cell
, vol.81
, Issue.2
, pp. 299-307
-
-
Sanguinetti, M.C.1
Jiang, C.2
Curran, M.E.3
Keating, M.T.4
-
2
-
-
0036417847
-
Safety pharmacology - a progressive approach
-
10.1046/j.1472-8206.2002.00098.x, 12165064
-
Redfern WS, Wakefield ID, Prior H, Pollard CE, Hammond TG, Valentin JP. Safety pharmacology - a progressive approach. Fundam Clin Pharmacol 2002, 16(3):161-173. 10.1046/j.1472-8206.2002.00098.x, 12165064.
-
(2002)
Fundam Clin Pharmacol
, vol.16
, Issue.3
, pp. 161-173
-
-
Redfern, W.S.1
Wakefield, I.D.2
Prior, H.3
Pollard, C.E.4
Hammond, T.G.5
Valentin, J.P.6
-
3
-
-
0029761822
-
HERG, a primary human ventricular target of the nonsedating antihistamine terfenadine
-
10.1161/01.CIR.94.4.817, 8772706
-
Roy M. HERG, a primary human ventricular target of the nonsedating antihistamine terfenadine. Circulation 1996, 94(4):817. 10.1161/01.CIR.94.4.817, 8772706.
-
(1996)
Circulation
, vol.94
, Issue.4
, pp. 817
-
-
Roy, M.1
-
4
-
-
26944446576
-
Keynote review: in vitro safety pharmacology profiling: an essential tool for successful drug development
-
10.1016/S1359-6446(05)03632-9, 16243262
-
Whitebread S, Hamon J, Bojanic D, Urban L. Keynote review: in vitro safety pharmacology profiling: an essential tool for successful drug development. Drug Discov today 2005, 10(21):1421-1433. 10.1016/S1359-6446(05)03632-9, 16243262.
-
(2005)
Drug Discov today
, vol.10
, Issue.21
, pp. 1421-1433
-
-
Whitebread, S.1
Hamon, J.2
Bojanic, D.3
Urban, L.4
-
6
-
-
0003684449
-
-
Berlin: Springer-Verlag, 2
-
Hastie T, Tibshirani R, Friedman J. The Elements of Statistical Learning: data mining, inference, and prediction 2009, Berlin: Springer-Verlag, 2.
-
(2009)
The Elements of Statistical Learning: data mining, inference, and prediction
-
-
Hastie, T.1
Tibshirani, R.2
Friedman, J.3
-
7
-
-
0038487659
-
Prediction of hERG potassium channel affinity by traditional and hologram QSAR methods
-
10.1016/S0960-894X(03)00492-X, 12873512
-
Keserü GM. Prediction of hERG potassium channel affinity by traditional and hologram QSAR methods. Bioorg Med Chem Lett 2003, 13:2773-2775. 10.1016/S0960-894X(03)00492-X, 12873512.
-
(2003)
Bioorg Med Chem Lett
, vol.13
, pp. 2773-2775
-
-
Keserü, G.M.1
-
8
-
-
33645856496
-
A QSAR model of hERG binding using a large, diverse, and internally consistent training Set
-
10.1111/j.1747-0285.2006.00379.x, 16629826
-
Seierstad M, Agrafiotis D. A QSAR model of hERG binding using a large, diverse, and internally consistent training Set. Chem Biol Drug Des 2006, 67(4):284-296. 10.1111/j.1747-0285.2006.00379.x, 16629826.
-
(2006)
Chem Biol Drug Des
, vol.67
, Issue.4
, pp. 284-296
-
-
Seierstad, M.1
Agrafiotis, D.2
-
9
-
-
33746931581
-
On outliers and activity cliffs - Why QSAR often disappoints
-
10.1021/ci060117s, 16859285
-
Maggiora GM. On outliers and activity cliffs - Why QSAR often disappoints. J Chem Inf Model 2006, 46(4):1535. 10.1021/ci060117s, 16859285.
-
(2006)
J Chem Inf Model
, vol.46
, Issue.4
, pp. 1535
-
-
Maggiora, G.M.1
-
10
-
-
42149090634
-
Structure-activity landscape index: identifying and quantifying activity cliffs
-
10.1021/ci7004093, 18303878
-
Guha R, Van Drie JH. Structure-activity landscape index: identifying and quantifying activity cliffs. J Chem Inf Model 2008, 48(3):646-658. 10.1021/ci7004093, 18303878.
-
(2008)
J Chem Inf Model
, vol.48
, Issue.3
, pp. 646-658
-
-
Guha, R.1
Van Drie, J.H.2
-
11
-
-
52049114159
-
Assessing how well a modeling protocol captures a structure activity landscape
-
10.1021/ci8001414, 18686944
-
Van Drie JH, Guha R. Assessing how well a modeling protocol captures a structure activity landscape. J Chem Inf Model 2008, 48(8):1716-1728. 10.1021/ci8001414, 18686944.
-
(2008)
J Chem Inf Model
, vol.48
, Issue.8
, pp. 1716-1728
-
-
Van Drie, J.H.1
Guha, R.2
-
12
-
-
33244456816
-
Molecular transformations as a way of finding and exploiting consistent local QSAR
-
10.1021/ci0503208, 16426054
-
Sheridan RP, Hunt P, Culberson JC. Molecular transformations as a way of finding and exploiting consistent local QSAR. J Chem Inf Model 2006, 46(1):180-192. 10.1021/ci0503208, 16426054.
-
(2006)
J Chem Inf Model
, vol.46
, Issue.1
, pp. 180-192
-
-
Sheridan, R.P.1
Hunt, P.2
Culberson, J.C.3
-
13
-
-
33747505446
-
Medicinal chemistry of hERG optimizations: highlights and hang-Ups
-
10.1021/jm060379l, 16913693
-
Jamieson C, Moir EM, Rankovic Z, Wishart G. Medicinal chemistry of hERG optimizations: highlights and hang-Ups. J Med Chem 2006, 49(17):5029-5046. 10.1021/jm060379l, 16913693.
-
(2006)
J Med Chem
, vol.49
, Issue.17
, pp. 5029-5046
-
-
Jamieson, C.1
Moir, E.M.2
Rankovic, Z.3
Wishart, G.4
-
14
-
-
33750976700
-
Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure
-
10.1021/jm0605233, 17154498
-
Leach AG, Jones HD, Cosgrove DA, Kenny PW, Ruston L, MacFaul P, Wood JM, 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. 10.1021/jm0605233, 17154498.
-
(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
-
15
-
-
77958518144
-
Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of hERG inhibition, solubility, and lipophilicity
-
10.1021/ci100258p, 20873842
-
Papadatos G, Alkarouri M, Gillet VJ, Willett P, Kadirkamanathan V, Luscombe CN, Bravi G, Richmond NJ, Pickett SD, Hussain J, Pritchard JM, Cooper AWJ, Macdonald SJF. Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of hERG inhibition, solubility, and lipophilicity. J Chem Inf Model 2010, 50(10):1872-1886. 10.1021/ci100258p, 20873842.
-
(2010)
J Chem Inf Model
, vol.50
, Issue.10
, pp. 1872-1886
-
-
Papadatos, G.1
Alkarouri, M.2
Gillet, V.J.3
Willett, P.4
Kadirkamanathan, V.5
Luscombe, C.N.6
Bravi, G.7
Richmond, N.J.8
Pickett, S.D.9
Hussain, J.10
Pritchard, J.M.11
Cooper, A.W.J.12
Macdonald, S.J.F.13
-
16
-
-
44949146389
-
Do special noncovalent π-π stacking interactions really exist?
-
Grimme S. Do special noncovalent π-π stacking interactions really exist?. Angew Chem 2008, 47(18):3430-3434.
-
(2008)
Angew Chem
, vol.47
, Issue.18
, pp. 3430-3434
-
-
Grimme, S.1
-
17
-
-
0033617099
-
Basicities of cycloalkylamines: baeyer strain theory revisited
-
Perrin CL, Fabian MA, Rivero I. Basicities of cycloalkylamines: baeyer strain theory revisited. Tetrahedron 2012, 55:5773-5780.
-
(2012)
Tetrahedron
, vol.55
, pp. 5773-5780
-
-
Perrin, C.L.1
Fabian, M.A.2
Rivero, I.3
-
18
-
-
0001509942
-
Prediction of physicochemical parameters by atomic contributions
-
Wildman SA, Crippen GM. Prediction of physicochemical parameters by atomic contributions. J Chem Inf Comput Sci 1999, 39(5):868-873.
-
(1999)
J Chem Inf Comput Sci
, vol.39
, Issue.5
, pp. 868-873
-
-
Wildman, S.A.1
Crippen, G.M.2
-
19
-
-
0034609833
-
Fast calculation of molecular polar surface area as a Sum of fragment-based contributions and its application to the prediction of drug transport properties
-
10.1021/jm000942e, 11020286
-
Ertl P. Fast calculation of molecular polar surface area as a Sum of fragment-based contributions and its application to the prediction of drug transport properties. J Med Chem 2000, 43:3714-3717. 10.1021/jm000942e, 11020286.
-
(2000)
J Med Chem
, vol.43
, pp. 3714-3717
-
-
Ertl, P.1
-
20
-
-
0000805679
-
" The molecular connectivity Chi indexes and kappa shape indexes in structure property modeling" in Reviews
-
Lipkowitz KB, Boyd DB, Hall LH, Kier LB. " The molecular connectivity Chi indexes and kappa shape indexes in structure property modeling" in Reviews. Comput Chem 1991, 2:367-422.
-
(1991)
Comput Chem
, vol.2
, pp. 367-422
-
-
Lipkowitz, K.B.1
Boyd, D.B.2
Hall, L.H.3
Kier, L.B.4
-
21
-
-
0000886944
-
Novel software tools for chemical diversity
-
Dordrecht: Kluwer Academic Publishers, Kubinyi H, Folkers G, Martin YC
-
Pearlman RS, Smith KM. Novel software tools for chemical diversity. 3D QSAR in drug design, 2 2002, Dordrecht: Kluwer Academic Publishers, Kubinyi H, Folkers G, Martin YC.
-
(2002)
3D QSAR in drug design, 2
-
-
Pearlman, R.S.1
Smith, K.M.2
-
22
-
-
0035955293
-
[3H]Dofetilide binding to HERG transfected membranes: a potential high throughput preclinical screen
-
10.1016/S0014-2999(01)01362-0, 11698075
-
Finlayson K, Turnbull L, January CT, Sharkey J, Kelly JS. [3H]Dofetilide binding to HERG transfected membranes: a potential high throughput preclinical screen. Eur J Pharmacol 2001, 430(1):147-148. 10.1016/S0014-2999(01)01362-0, 11698075.
-
(2001)
Eur J Pharmacol
, vol.430
, Issue.1
, pp. 147-148
-
-
Finlayson, K.1
Turnbull, L.2
January, C.T.3
Sharkey, J.4
Kelly, J.S.5
-
23
-
-
77952772341
-
Extended-connectivity fingerprints
-
10.1021/ci100050t, 20426451
-
Rogers D, Hahn M. Extended-connectivity fingerprints. J Chem Inf Model 2010, 50(5):742-754. 10.1021/ci100050t, 20426451.
-
(2010)
J Chem Inf Model
, vol.50
, Issue.5
, pp. 742-754
-
-
Rogers, D.1
Hahn, M.2
-
24
-
-
84886583154
-
Comparison of 2D-based descriptors for virtual screening using multiple bioactive reference structures
-
Glick M. Comparison of 2D-based descriptors for virtual screening using multiple bioactive reference structures. Chemogenomics: an emerging strategy for rapid target and drug discovery 2006, 133-156.
-
(2006)
Chemogenomics: an emerging strategy for rapid target and drug discovery
, pp. 133-156
-
-
Glick, M.1
-
25
-
-
77949848865
-
Computationally efficient algorithm to identify matched molecular pairs (MMPs) in large data sets
-
10.1021/ci900450m, 20121045
-
Hussain J, Rea C. Computationally efficient algorithm to identify matched molecular pairs (MMPs) in large data sets. J Chem Inf Model 2010, 50(3):339-348. 10.1021/ci900450m, 20121045.
-
(2010)
J Chem Inf Model
, vol.50
, Issue.3
, pp. 339-348
-
-
Hussain, J.1
Rea, C.2
-
26
-
-
0342645331
-
-
Montreal, Canada: Chemical Computing Group, Chemical Computing Group Inc
-
Chemical Computing Group Inc MOE (the molecular operating environment) version 2009.10 2012, Montreal, Canada: Chemical Computing Group, Chemical Computing Group Inc.
-
(2012)
MOE (the molecular operating environment) version 2009.10
-
-
|