-
1
-
-
78650440331
-
Discovery of new β-D-galactosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening
-
20730780 10.1002/jcc.21635 1:CAS:528:DC%2BC3cXhsFyisrzE
-
Abdula AM, Khalaf RA, Mubarak MS, Taha MO (2011) Discovery of new β-D-galactosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening. J Comput Chem 32:463-482
-
(2011)
J Comput Chem
, vol.32
, pp. 463-482
-
-
Abdula, A.M.1
Khalaf, R.A.2
Mubarak, M.S.3
Taha, M.O.4
-
2
-
-
66149085185
-
Pharmacophore modelling, quantitative structure-activity relationship analysis and shape-complemented in silico screening allow access to novel influenza neuraminidase inhibitors
-
19341295 10.1021/ci8003682 1:CAS:528:DC%2BD1MXjvF2htL4%3D
-
Abu Hammad AM, Taha MO (2009) Pharmacophore modelling, quantitative structure-activity relationship analysis and shape-complemented in silico screening allow access to novel influenza neuraminidase inhibitors. J Chem Inf Model 49:978
-
(2009)
J Chem Inf Model
, vol.49
, pp. 978
-
-
Abu Hammad, A.M.1
Taha, M.O.2
-
3
-
-
77349098506
-
Discovery of new cholesteryl ester transfer protein inhibitors via ligand-based pharmacophore modeling and QSAR analysis followed by synthetic exploration
-
20116902 10.1016/j.ejmech.2009.12.070 1:CAS:528:DC%2BC3cXivFKjtLg%3D
-
Abu Khalaf R, Abu Sheikha G, Bustanji Y, Taha MO (2010) Discovery of new cholesteryl ester transfer protein inhibitors via ligand-based pharmacophore modeling and QSAR analysis followed by synthetic exploration. Eur J Med Chem 45:1598-1617
-
(2010)
Eur J Med Chem
, vol.45
, pp. 1598-1617
-
-
Abu Khalaf, R.1
Abu Sheikha, G.2
Bustanji, Y.3
Taha, M.O.4
-
4
-
-
79954428460
-
Discovery of new β-D-glucosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening
-
20490878 10.1007/s00894-010-0737-1
-
Abu Khalaf R, Abu Sheikha G, Bustanji Y, Taha MO (2011) Discovery of new β-D-glucosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening. J Mol Model 17:443-464
-
(2011)
J Mol Model
, vol.17
, pp. 443-464
-
-
Abu Khalaf, R.1
Abu Sheikha, G.2
Bustanji, Y.3
Taha, M.O.4
-
5
-
-
78650431334
-
-
Accelrys, Inc. Accelrys, Inc San Diego
-
Accelrys, Inc. (2005) CERIUS2, version 4.10 QSAR Users' Manual. Accelrys, Inc, San Diego, pp 221-235
-
(2005)
CERIUS2, Version 4.10 QSAR Users' Manual
, pp. 221-235
-
-
-
6
-
-
79953268949
-
Discovery of new rennin inhibitory leads via sequential pharmacophore modeling, QSAR analysis, in silico screening and in vitro evaluation
-
21376648 10.1016/j.jmgm.2011.02.001 1:CAS:528:DC%2BC3MXjvFSlsbs%3D
-
Al-Nadaf A, Taha MO (2011) Discovery of new rennin inhibitory leads via sequential pharmacophore modeling, QSAR analysis, in silico screening and in vitro evaluation. J Mol Graph Model 29:843-864
-
(2011)
J Mol Graph Model
, vol.29
, pp. 843-864
-
-
Al-Nadaf, A.1
Taha, M.O.2
-
7
-
-
77951208774
-
Elaborate ligand-based pharmacophore exploration and QSAR analysis guide the synthesis of novel pyridinium-based potent beta-secretase inhibitory leads Bioorg
-
10.1016/j.bmc.2010.03.043 1:CAS:528:DC%2BC3cXlsFCkt7g%3D
-
Al-Nadaf A, Abu Sheikha G, Taha MO (2010) Elaborate ligand-based pharmacophore exploration and QSAR analysis guide the synthesis of novel pyridinium-based potent beta-secretase inhibitory leads Bioorg. Med Chem 18:3088-3115
-
(2010)
Med Chem
, vol.18
, pp. 3088-3115
-
-
Al-Nadaf, A.1
Abu Sheikha, G.2
Taha, M.O.3
-
8
-
-
77955557891
-
Elaborate ligand-based modeling reveals new nanomolar heat shock protein 90α inhibitors
-
20638755 10.1016/j.ejmech.2010.06.034
-
Al-Sha'er M, Taha MO (2010) Elaborate ligand-based modeling reveals new nanomolar heat shock protein 90α inhibitors. Eur J Med Chem 45:4316-4330
-
(2010)
Eur J Med Chem
, vol.45
, pp. 4316-4330
-
-
Al-Sha'Er, M.1
Taha, M.O.2
-
9
-
-
37349042159
-
Rational design of transition-state analogues as potent enzyme inhibitors with therapeutic applications
-
18030986 10.1021/cb700228t 1:CAS:528:DC%2BD2sXhtlWmu7vL
-
Amyes T, Richard J (2007) Rational design of transition-state analogues as potent enzyme inhibitors with therapeutic applications. ACS Chem Biol 2:711-714
-
(2007)
ACS Chem Biol
, vol.2
, pp. 711-714
-
-
Amyes, T.1
Richard, J.2
-
10
-
-
0035974650
-
Structure-based design: Potent Inhibitors of human brain memapsin 2 (β-secretase)
-
10.1021/jm0101803
-
Arun KG, Geoffrey B, Cynthia H, Reiko K, Dongwoo S, Khaja A, Lin H, Jeffrey AL, Chan N, Gerald K, Jacques E, Jordan T (2001) Structure-based design: potent Inhibitors of human brain memapsin 2 (β-secretase). J Med Chem 44:2865
-
(2001)
J Med Chem
, vol.44
, pp. 2865
-
-
Arun, K.G.1
Geoffrey, B.2
Cynthia, H.3
Reiko, K.4
Dongwoo, S.5
Khaja, A.6
Lin, H.7
Jeffrey, A.L.8
Chan, N.9
Gerald, K.10
Jacques, E.11
Jordan, T.12
-
11
-
-
3042832379
-
GPCRs: An update on structural approaches to drug discovery
-
10.1016/S1477-3627(02)02283-3 1:CAS:528:DC%2BD3sXitlOmt7c%3D
-
Beeley NRA, Sage C (2003) GPCRs: an update on structural approaches to drug discovery. Targets 2:19-25
-
(2003)
Targets
, vol.2
, pp. 19-25
-
-
Beeley, N.R.A.1
Sage, C.2
-
12
-
-
0029894013
-
The properties of known drugs. 1. Molecular frame-works
-
8709122 10.1021/jm9602928 1:CAS:528:DyaK28XjvVejtro%3D
-
Bemis GW, Murcko MA (1996) The properties of known drugs. 1. Molecular frame-works. J Med Chem 39:2887-2893
-
(1996)
J Med Chem
, vol.39
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
13
-
-
0003675575
-
-
International University Line San Diego
-
Bersuker IB, Bahçeci S, Boggs JE (2000) Pharmacophore perception, development and use in drug design. International University Line, San Diego, pp 457-473
-
(2000)
Pharmacophore Perception, Development and Use in Drug Design
, pp. 457-473
-
-
Bersuker, I.B.1
Bahçeci, S.2
Boggs, J.E.3
-
14
-
-
38749097747
-
BACE-1 inhibitors part 3: Identification of hydroxy ethylamines (HEAs) with nanomolar potency in cells
-
18171615 10.1016/j.bmcl.2007.12.020 1:CAS:528:DC%2BD1cXhsFWlsLc%3D
-
Beswick P, Charrier N, Clarke B, Demont E, Dingwall C, Dunsdon R, Faller A, Gleave R, Hawkins J, Hussain I, Johnson CN, Macpherson D, Maile G, Matico R, Milner P, Mosley J, Naylor A, O'Brien A, Redshaw S, Riddell D, Rowland P, Skidmore J, Soleil V, Smith KJ, Stanway S, Stemp G, Stuart A, Sweitzer S, Theobald P, Vesey D, Walter DS, Ward J, Wayne G (2008) BACE-1 inhibitors part 3: identification of hydroxy ethylamines (HEAs) with nanomolar potency in cells. Bioorg Med Chem Lett 18:1022
-
(2008)
Bioorg Med Chem Lett
, vol.18
, pp. 1022
-
-
Beswick, P.1
Charrier, N.2
Clarke, B.3
Demont, E.4
Dingwall, C.5
Dunsdon, R.6
Faller, A.7
Gleave, R.8
Hawkins, J.9
Hussain, I.10
Johnson, C.N.11
Macpherson, D.12
Maile, G.13
Matico, R.14
Milner, P.15
Mosley, J.16
Naylor, A.17
O'Brien, A.18
Redshaw, S.19
Riddell, D.20
Rowland, P.21
Skidmore, J.22
Soleil, V.23
Smith, K.J.24
Stanway, S.25
Stemp, G.26
Stuart, A.27
Sweitzer, S.28
Theobald, P.29
Vesey, D.30
Walter, D.S.31
Ward, J.32
Wayne, G.33
more..
-
15
-
-
84879686376
-
-
Catalyst User Guide, Version 4.11 (2005) Accelrys Software Inc., San Diego
-
Catalyst User Guide, Version 4.11 (2005) Accelrys Software Inc., San Diego
-
-
-
-
16
-
-
66349122881
-
Second generation of BACE-1 inhibitors. Part 1 the need for improved pharmacokinetics
-
19428244 10.1016/j.bmcl.2009.03.165 1:CAS:528:DC%2BD1MXmvFGitro%3D
-
Charrier N, Clarke B, Cutler L, Demont E, Dingwall C, Dunsdon R, Hawkins J, Howes C, Hubbard J, Hussain I, Maile G, Matico R, Mosley J, Naylor A, O'Brien A, Redshaw S, Rowland P, Soleil V, Smith KJ, Sweitzer S, Theobald P, Vesey D, Walter DS, Wayne G (2009a) Second generation of BACE-1 inhibitors. Part 1 The need for improved pharmacokinetics. Bioorg Med Chem Lett 19:3664
-
(2009)
Bioorg Med Chem Lett
, vol.19
, pp. 3664
-
-
Charrier, N.1
Clarke, B.2
Cutler, L.3
Demont, E.4
Dingwall, C.5
Dunsdon, R.6
Hawkins, J.7
Howes, C.8
Hubbard, J.9
Hussain, I.10
Maile, G.11
Matico, R.12
Mosley, J.13
Naylor, A.14
O'Brien, A.15
Redshaw, S.16
Rowland, P.17
Soleil, V.18
Smith, K.J.19
Sweitzer, S.20
Theobald, P.21
Vesey, D.22
Walter, D.S.23
Wayne, G.24
more..
-
17
-
-
66349123508
-
Second generation of BACE-1 inhibitors part 2: Optimisation of the non-prime side substituent
-
19477642 10.1016/j.bmcl.2009.03.150 1:CAS:528:DC%2BD1MXmvFGitrs%3D
-
Charrier N, Clarke B, Demont E, Dingwall C, Dunsdon R, Hawkins J, Hubbard J, Hussain I, Maile G, Matico R, Mosley J, Naylor A, O'Brien A, Redshaw S, Rowland P, Soleil V, Smith KJ, Sweitzer S, Theobald P, Vesey D, Walter DS, Wayne G (2009b) Second generation of BACE-1 inhibitors part 2: optimisation of the non-prime side substituent. Bioorg Med Chem Lett 19:3669
-
(2009)
Bioorg Med Chem Lett
, vol.19
, pp. 3669
-
-
Charrier, N.1
Clarke, B.2
Demont, E.3
Dingwall, C.4
Dunsdon, R.5
Hawkins, J.6
Hubbard, J.7
Hussain, I.8
Maile, G.9
Matico, R.10
Mosley, J.11
Naylor, A.12
O'Brien, A.13
Redshaw, S.14
Rowland, P.15
Soleil, V.16
Smith, K.J.17
Sweitzer, S.18
Theobald, P.19
Vesey, D.20
Walter, D.S.21
Wayne, G.22
more..
-
18
-
-
66349098289
-
Second generation of BACE-1 inhibitors part 3: Towards non hydroxyethylamine transition state mimetics
-
19406640 10.1016/j.bmcl.2009.03.149 1:CAS:528:DC%2BD1MXmvFGitrg%3D
-
Charrier N, Clarke B, Cutler L, Demont E, Dingwall C, Dunsdon R, Hawkins J, Howes C, Hubbard J, Hussain I, Maile G, Matico R, Mosley J, Naylor A, O'Brien A, Redshaw S, Rowland P, Soleil V, Smith KJ, Sweitzer S, Theobald P, Vesey D, Walter DS, Wayne G (2009c) Second generation of BACE-1 inhibitors part 3: towards non hydroxyethylamine transition state mimetics. Bioorg Med Chem Lett 19:3674
-
(2009)
Bioorg Med Chem Lett
, vol.19
, pp. 3674
-
-
Charrier, N.1
Clarke, B.2
Cutler, L.3
Demont, E.4
Dingwall, C.5
Dunsdon, R.6
Hawkins, J.7
Howes, C.8
Hubbard, J.9
Hussain, I.10
Maile, G.11
Matico, R.12
Mosley, J.13
Naylor, A.14
O'Brien, A.15
Redshaw, S.16
Rowland, P.17
Soleil, V.18
Smith, K.J.19
Sweitzer, S.20
Theobald, P.21
Vesey, D.22
Walter, D.S.23
Wayne, G.24
more..
-
19
-
-
38749138124
-
BACE-1 inhibitors part 2: Identification of hydroxy ethylamines (HEAs) with reduced peptidic character
-
18166458 10.1016/j.bmcl.2007.12.019 1:CAS:528:DC%2BD1cXhsFWlsLs%3D
-
Clarke B, Demont E, Dingwall C, Dunsdon R, Faller A, Hawkins J, Hussain I, Macpherson D, Maile G, Matico R, Milner P, Mosley J, Naylor A, O'Brien A, Redshaw S, Riddell D, Rowland P, Soleil V, Smith K, Stanway S, Stemp G, Sweitzer S, Theobald P, Vesey D, Walter DS, Ward J, Wayne G (2008a) BACE-1 inhibitors part 2: identification of hydroxy ethylamines (HEAs) with reduced peptidic character. Bioorg Med Chem Lett 18:1017
-
(2008)
Bioorg Med Chem Lett
, vol.18
, pp. 1017
-
-
Clarke, B.1
Demont, E.2
Dingwall, C.3
Dunsdon, R.4
Faller, A.5
Hawkins, J.6
Hussain, I.7
Macpherson, D.8
Maile, G.9
Matico, R.10
Milner, P.11
Mosley, J.12
Naylor, A.13
O'Brien, A.14
Redshaw, S.15
Riddell, D.16
Rowland, P.17
Soleil, V.18
Smith, K.19
Stanway, S.20
Stemp, G.21
Sweitzer, S.22
Theobald, P.23
Vesey, D.24
Walter, D.S.25
Ward, J.26
Wayne, G.27
more..
-
20
-
-
38749086822
-
BACE-1 inhibitors part 1: Identification of novel hydroxy ethylamines (HEAs)
-
18171614 10.1016/j.bmcl.2007.12.017 1:CAS:528:DC%2BD1cXhsFWlsLw%3D
-
Clarke B, Demont E, Dingwall C, Dunsdon R, Faller A, Hawkins J, Hussain I, Macpherson D, Maile G, Matico R, Milner P, Mosley J, Naylor A, O'Brien A, Redshaw S, Riddell D, Rowland P, Soleil V, Smith K, Stanway S, Stemp G, Sweitzer S, Theobald P, Vesey D, Walter DS, Ward J, Wayne G (2008b) BACE-1 inhibitors part 1: identification of novel hydroxy ethylamines (HEAs). Bioorg Med Chem Lett 18:1011
-
(2008)
Bioorg Med Chem Lett
, vol.18
, pp. 1011
-
-
Clarke, B.1
Demont, E.2
Dingwall, C.3
Dunsdon, R.4
Faller, A.5
Hawkins, J.6
Hussain, I.7
Macpherson, D.8
Maile, G.9
Matico, R.10
Milner, P.11
Mosley, J.12
Naylor, A.13
O'Brien, A.14
Redshaw, S.15
Riddell, D.16
Rowland, P.17
Soleil, V.18
Smith, K.19
Stanway, S.20
Stemp, G.21
Sweitzer, S.22
Theobald, P.23
Vesey, D.24
Walter, D.S.25
Ward, J.26
Wayne, G.27
more..
-
21
-
-
0036218648
-
Aspartic proteinases in disease: A structural perspective
-
11958298 10.2174/1389450024605382 1:CAS:528:DC%2BD38XivFSmsLg%3D
-
Cooper JB (2002) Aspartic proteinases in disease: a structural perspective. Curr Drug Targets 3:155-173
-
(2002)
Curr Drug Targets
, vol.3
, pp. 155-173
-
-
Cooper, J.B.1
-
22
-
-
44149095259
-
Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
-
18468890 10.1016/j.bmcl.2008.04.050 1:CAS:528:DC%2BD1cXms1yiu7k%3D
-
Cumming JN, Le TX, Babu S, Carroll X, Chen L, Favreau P, Gaspari T, Guo DW, Hobbs Y, Huang U, Iserloh M (2008) Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors. Bioorg Med Chem Lett 18:3236
-
(2008)
Bioorg Med Chem Lett
, vol.18
, pp. 3236
-
-
Cumming, J.N.1
Le, T.X.2
Babu, S.3
Carroll, X.4
Chen, L.5
Favreau, P.6
Gaspari, T.7
Guo, D.W.8
Hobbs, Y.9
Huang, U.10
Iserloh, M.11
-
23
-
-
2342525085
-
Heterogeneity and inaccuracy in protein structures solved by X-ray crystallography
-
15130475 10.1016/j.str.2004.02.031 1:CAS:528:DC%2BD2cXjvVamsrk%3D
-
DePristo MA, de Bakker PIW, Blundell TL (2004) Heterogeneity and inaccuracy in protein structures solved by X-ray crystallography. Structure 12:831-838
-
(2004)
Structure
, vol.12
, pp. 831-838
-
-
Depristo, M.A.1
De Bakker, P.I.W.2
Blundell, T.L.3
-
24
-
-
38749095202
-
3 substrate binding pockets
-
10.1016/j.bmcl.2007.12.010
-
3 substrate binding pockets. Bioorg Med Chem Lett 18:1063
-
(2008)
Bioorg Med Chem Lett
, vol.18
, pp. 1063
-
-
Derek, C.C.1
Joseph, R.S.2
Rajiv, C.3
Rebecca, C.4
John, W.E.5
Kristi, Y.F.6
Boyd, L.H.7
Yun, H.8
Steve, J.9
Lee, D.J.10
Guixian, J.11
Peter, A.L.12
Michael, S.M.13
Eric, S.M.14
William, J.M.15
Mary-Margaret, O.16
Andrea, M.O.17
Albert, J.R.18
Kristine, S.19
Junjun, W.20
Eric, W.21
Jonathan, B.22
more..
-
25
-
-
84879691844
-
-
Discovery Studio 2.5.5 User Guide (2010)
-
Discovery Studio 2.5.5 User Guide (2010)
-
-
-
-
27
-
-
0032619434
-
Binary quantitative structure-activity relationships (QSAR) analysis of estrogen receptor ligands
-
10094611 10.1021/ci980140g 1:CAS:528:DyaK1cXnvFegu7Y%3D
-
Gao H, Williams C, Labute P, Bajorath J (1999) Binary quantitative structure-activity relationships (QSAR) analysis of estrogen receptor ligands. J Chem Inf Comput Sci 39:164-168
-
(1999)
J Chem Inf Comput Sci
, vol.39
, pp. 164-168
-
-
Gao, H.1
Williams, C.2
Labute, P.3
Bajorath, J.4
-
28
-
-
33846623654
-
β-Secretase (BACE-1) inhibitors: Accounting for 10 s loop flexibility using rigid active sites
-
10.1016/j.bmcl.2006.11.003
-
Georgia BM, Dennis C, Samuel LG, Ming-Tain L, Sanjeev KM, Philippe GN, Beth P, Hemaka AR, Harold GS, Shaun RS, Katharine MH (2007) β-Secretase (BACE-1) inhibitors: accounting for 10 s loop flexibility using rigid active sites. Bioorg Med Chem Lett 17:1117
-
(2007)
Bioorg Med Chem Lett
, vol.17
, pp. 1117
-
-
Georgia, B.M.1
Dennis, C.2
Samuel, L.G.3
Ming-Tain, L.4
Sanjeev, K.M.5
Philippe, G.N.6
Beth, P.7
Hemaka, A.R.8
Harold, G.S.9
Shaun, R.S.10
Katharine, M.H.11
-
29
-
-
70449586603
-
Fragment-based discovery of BACE1 inhibitors using functional assays
-
19799414 10.1021/bi901061a 1:CAS:528:DC%2BD1MXhtlSiu73P
-
Godemann R, Madden J, Kramer J, Smith MA, Fritz U, Hesterkamp T, Barker J, Hoeppner S, Hallett D, Cesura A, Ebneth A, Kemp J (2009) Fragment-based discovery of BACE1 inhibitors using functional assays. Biochemistry 48:10743
-
(2009)
Biochemistry
, vol.48
, pp. 10743
-
-
Godemann, R.1
Madden, J.2
Kramer, J.3
Smith, M.A.4
Fritz, U.5
Hesterkamp, T.6
Barker, J.7
Hoeppner, S.8
Hallett, D.9
Cesura, A.10
Ebneth, A.11
Kemp, J.12
-
30
-
-
5244265804
-
Three-dimensional shape-based searching of conformationally flexible compounds
-
10.1021/ci960108r 1:CAS:528:DyaK2sXksVChtA%3D%3D
-
Hahn M (1997) Three-dimensional shape-based searching of conformationally flexible compounds. J Chem Inf Comput Sci 37:80-86
-
(1997)
J Chem Inf Comput Sci
, vol.37
, pp. 80-86
-
-
Hahn, M.1
-
31
-
-
43049114978
-
Synthesis, SAR, and X-ray structure of human BACE-1 inhibitors with cyclic urea derivatives
-
10.1016/j.bmcl.2008.03.081
-
Heuisul P, Kyeongsik M, Hyo-Shin K, Ki DK, Dongchul L, Sang-Won S, Jae-Ung C, Bettina P, Deog-Young C (2008) Synthesis, SAR, and X-ray structure of human BACE-1 inhibitors with cyclic urea derivatives. Bioorg Med Chem Lett 18:2900
-
(2008)
Bioorg Med Chem Lett
, vol.18
, pp. 2900
-
-
Heuisul, P.1
Kyeongsik, M.2
Hyo-Shin, K.3
Ki, D.K.4
Dongchul, L.5
Sang-Won, S.6
Jae-Ung, C.7
Bettina, P.8
Deog-Young, C.9
-
32
-
-
33646442795
-
In silico discovery of β-secretase inhibitors
-
16620115 10.1021/ja0573108 1:CAS:528:DC%2BD28XivFWlsro%3D
-
Huang D, Urs L, Peter K, Marco C, Alcide B, Amedeo C (2006) In silico discovery of β-secretase inhibitors. J Am Chem Soc 128:5436
-
(2006)
J Am Chem Soc
, vol.128
, pp. 5436
-
-
Huang, D.1
Urs, L.2
Peter, K.3
Marco, C.4
Alcide, B.5
Amedeo, C.6
-
33
-
-
56349084787
-
Identification of pharmacophore model, synthesis and biological evaluation of N-phenyl-1-arylamide and N-phenylbenzenesulfonamide derivatives as BACE 1 inhibitors
-
19013073 10.1016/j.bmc.2008.10.059 1:CAS:528:DC%2BD1cXhsVajtLbO
-
Huang W, Yu H, Sheng R, Li J, Hu Y (2008) Identification of pharmacophore model, synthesis and biological evaluation of N-phenyl-1-arylamide and N-phenylbenzenesulfonamide derivatives as BACE 1 inhibitors. Bioorg Med Chem 16:10190
-
(2008)
Bioorg Med Chem
, vol.16
, pp. 10190
-
-
Huang, W.1
Yu, H.2
Sheng, R.3
Li, J.4
Hu, Y.5
-
34
-
-
13844312649
-
ZINC - A free database of commercially available compounds for virtual screening
-
10.1021/ci049714+ 1:CAS:528:DC%2BD2cXhtVOjt77J
-
Irwin JJ, Shoichet BK (2005) ZINC - a free database of commercially available compounds for virtual screening. J Chem Inf Comput Sci 45:177-182
-
(2005)
J Chem Inf Comput Sci
, vol.45
, pp. 177-182
-
-
Irwin, J.J.1
Shoichet, B.K.2
-
35
-
-
0346996357
-
Improving structure-based virtual screening by multivariate analysis of scoring data
-
14667231 10.1021/jm030896t 1:CAS:528:DC%2BD3sXptV2gu70%3D
-
Jacobsson M, Liden P, Stjernschantz E, Bostroem H, Norinder U (2003) Improving structure-based virtual screening by multivariate analysis of scoring data. J Med Chem 46:5781-5789
-
(2003)
J Med Chem
, vol.46
, pp. 5781-5789
-
-
Jacobsson, M.1
Liden, P.2
Stjernschantz, E.3
Bostroem, H.4
Norinder, U.5
-
36
-
-
41349106585
-
Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection - What can we learn from earlier mistakes?
-
10.1007/s10822-007-9163-6 1:CAS:528:DC%2BD1cXjsFOnsLs%3D
-
Kirchmair J, Markt P, Distinto S, Wolber G, Langer T (2008) Evaluation of the performance of 3D virtual screening protocols: rMSD comparisons, enrichment assessments, and decoy selection - what can we learn from earlier mistakes? J Comput Aided Mol 22:213-228
-
(2008)
J Comput Aided Mol
, vol.22
, pp. 213-228
-
-
Kirchmair, J.1
Markt, P.2
Distinto, S.3
Wolber, G.4
Langer, T.5
-
37
-
-
33745199815
-
Virtual ligand screening: Strategies, perspectives and limitations
-
16793526 10.1016/j.drudis.2006.05.012 1:CAS:528:DC%2BD28XlvFGqtLo%3D
-
Klebe G (2006) Virtual ligand screening: strategies, perspectives and limitations. Drug Discovery Today 11:580-594
-
(2006)
Drug Discovery Today
, vol.11
, pp. 580-594
-
-
Klebe, G.1
-
38
-
-
0034934377
-
Pharmacophore modeling and threedimensional database searching for drug design using catalyst Curr
-
1:CAS:528:DC%2BD3MXltVehsb8%3D
-
Kurogi Y, Güner O (2001) Pharmacophore modeling and threedimensional database searching for drug design using catalyst Curr. Med Chem 8:1035
-
(2001)
Med Chem
, vol.8
, pp. 1035
-
-
Kurogi, Y.1
Güner, O.2
-
39
-
-
0003675575
-
-
International University Line San Diego
-
Li H, Sutter J, Hoffmann R (2000) Pharmacophore perception, development, and use in drug design. International University Line, San Diego, pp 173-189
-
(2000)
Pharmacophore Perception, Development, and Use in Drug Design
, pp. 173-189
-
-
Li, H.1
Sutter, J.2
Hoffmann, R.3
-
40
-
-
37549066630
-
Multi-target-directed coumarin derivatives: HAChE and BACE1 inhibitors as potential anti-Alzheimer compounds
-
10.1016/j.bmcl.2007.09.100
-
Lorna P, Andrea C, Francesco C, Federica B, Manuela B, Francesca M, Maurizio R, Vincenza A, Angela R (2008) Multi-target-directed coumarin derivatives: hAChE and BACE1 inhibitors as potential anti-Alzheimer compounds. Bioorg Med Chem Lett 18:423
-
(2008)
Bioorg Med Chem Lett
, vol.18
, pp. 423
-
-
Lorna, P.1
Andrea, C.2
Francesco, C.3
Federica, B.4
Manuela, B.5
Francesca, M.6
Maurizio, R.7
Vincenza, A.8
Angela, R.9
-
41
-
-
67649865357
-
Alzheimer's disease: New approaches to drug discovery
-
10.1016/j.cbpa.2009.04.619
-
Maria LB, Riccardo M, Anna M, Michela R, Carlo M (2009) Alzheimer's disease: new approaches to drug discovery. Curr Opin Chem Biol 13:303
-
(2009)
Curr Opin Chem Biol
, vol.13
, pp. 303
-
-
Maria, L.B.1
Riccardo, M.2
Anna, M.3
Michela, R.4
Carlo, M.5
-
42
-
-
44449162145
-
A comparison of field-based similarity searching methods: CatShape, FBSS, and ROCS
-
18351728 10.1021/ci700130j 1:CAS:528:DC%2BD1cXjsVGntbg%3D
-
Moffat K, Gillet VJ, Whittle M, Bravi G, Leach ARA (2008) A comparison of field-based similarity searching methods: catShape, FBSS, and ROCS. J Chem Inf Model 48:719-729
-
(2008)
J Chem Inf Model
, vol.48
, pp. 719-729
-
-
Moffat, K.1
Gillet, V.J.2
Whittle, M.3
Bravi, G.4
Leach, A.R.A.5
-
43
-
-
38849191817
-
-
Wiley-VCH Weinheim
-
Poptodorov K, Luu T, Langer T, Hoffmann R (2006) Methods and principles in medicinal chemistry, pharmacophores and pharmacophores searches, vol 2. Wiley-VCH, Weinheim, pp 17-47
-
(2006)
Methods and Principles in Medicinal Chemistry, Pharmacophores and Pharmacophores Searches, Vol 2
, pp. 17-47
-
-
Poptodorov, K.1
Luu, T.2
Langer, T.3
Hoffmann, R.4
-
45
-
-
61549113148
-
Design, synthesis and docking studies of hydroxyethylamine and hydroxyethylsulfide BACE-1 inhibitors
-
19149679 10.2174/092986609787049439 1:CAS:528:DC%2BD1MXkvVymtbY%3D
-
Rizzi L, Vaiana N, Sagui F, Genesio E, Pilli E, Porcari V, Romeo S (2009) Design, synthesis and docking studies of hydroxyethylamine and hydroxyethylsulfide BACE-1 inhibitors. Protein Pept Lett 16(5):86-90
-
(2009)
Protein Pept Lett
, vol.16
, Issue.5
, pp. 86-90
-
-
Rizzi, L.1
Vaiana, N.2
Sagui, F.3
Genesio, E.4
Pilli, E.5
Porcari, V.6
Romeo, S.7
-
46
-
-
0041472499
-
Enzymatic transition state poise and transition state analogues
-
12924955 10.1021/ar0200495 1:CAS:528:DC%2BD3sXjsVOhtbs%3D
-
Schramm V (2003) Enzymatic transition state poise and transition state analogues. Acc Chem Res 36:588-596
-
(2003)
Acc Chem Res
, vol.36
, pp. 588-596
-
-
Schramm, V.1
-
47
-
-
27944458409
-
Enzymatic transition states and transition state analogues
-
16274984 10.1016/j.sbi.2005.10.017 1:CAS:528:DC%2BD2MXht1Gnsr%2FO
-
Schramm V (2005) Enzymatic transition states and transition state analogues. Curr Opin Struct Biol 15:604-613
-
(2005)
Curr Opin Struct Biol
, vol.15
, pp. 604-613
-
-
Schramm, V.1
-
48
-
-
64349109443
-
Progress toward the development of a viable BACE-1 inhibitor
-
10.1002/ddr.20289
-
Shawn JS (2009) Progress toward the development of a viable BACE-1 inhibitor. Drug Dev Res 70:101
-
(2009)
Drug Dev Res
, vol.70
, pp. 101
-
-
Shawn, J.S.1
-
49
-
-
0036740917
-
Why do we need so many chemical similarity search methods
-
12546933 10.1016/S1359-6446(02)02411-X
-
Sheridan RP, Kearsley SK (2002) Why do we need so many chemical similarity search methods. Drug Discovery Today 7:903-911
-
(2002)
Drug Discovery Today
, vol.7
, pp. 903-911
-
-
Sheridan, R.P.1
Kearsley, S.K.2
-
50
-
-
0344496021
-
Successful shape-based virtual screening: The discovery of a potent inhibitor of the type i TGFβ receptor kinase (TβRI)
-
14643325 10.1016/j.bmcl.2003.09.028 1:CAS:528:DC%2BD3sXpt1yrtb4%3D
-
Singh J, Chuaqui CE, Boriack-Sjodin PA, Lee W, Pontz T, Corbley MJ, Cheung H, Arduini RM, Mead JN, Newman MN, Papadatos JL, Bowes S, Josiah S, Ling LE (2003) Successful shape-based virtual screening: the discovery of a potent inhibitor of the type I TGFβ receptor kinase (TβRI). Bioorg Med Chem Lett 13:4355-4359
-
(2003)
Bioorg Med Chem Lett
, vol.13
, pp. 4355-4359
-
-
Singh, J.1
Chuaqui, C.E.2
Boriack-Sjodin, P.A.3
Lee, W.4
Pontz, T.5
Corbley, M.J.6
Cheung, H.7
Arduini, R.M.8
Mead, J.N.9
Newman, M.N.10
Papadatos, J.L.11
Bowes, S.12
Josiah, S.13
Ling, L.E.14
-
51
-
-
84986522856
-
Poling: Promoting conformational variation
-
10.1002/jcc.540160205 1:CAS:528:DyaK2MXjvVersr4%3D
-
Smellie A, Teig S, Towbin P (1995) Poling: promoting conformational variation. J Comput Chem 16:171
-
(1995)
J Comput Chem
, vol.16
, pp. 171
-
-
Smellie, A.1
Teig, S.2
Towbin, P.3
-
52
-
-
84951763413
-
CATALYST pharmacophore models and their utility as queries for searching 3D databases
-
H. Van de Waterbeemd B. Testa G. Folkers (eds) Verlag Helvetica Chimica Acta Zürich 10.1002/9783906390406.ch14
-
Sprague PW, Hoffmann R (1997) CATALYST pharmacophore models and their utility as queries for searching 3D databases. In: Van de Waterbeemd H, Testa B, Folkers G (eds) Computer assisted lead finding and optimization. Verlag Helvetica Chimica Acta, Zürich, pp 223-240
-
(1997)
Computer Assisted Lead Finding and Optimization
, pp. 223-240
-
-
Sprague, P.W.1
Hoffmann, R.2
-
53
-
-
33748758728
-
Expect the unexpected or caveat for drug designers: Multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions
-
16952371 10.1016/j.jmb.2006.08.011 1:CAS:528:DC%2BD28XpvFSitLc%3D
-
Steuber H, Zentgraf M, Gerlach C, Sotriffer CA, Heine A, Klebe G (2006) Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J Mol Biol 363:174-187
-
(2006)
J Mol Biol
, vol.363
, pp. 174-187
-
-
Steuber, H.1
Zentgraf, M.2
Gerlach, C.3
Sotriffer, C.A.4
Heine, A.5
Klebe, G.6
-
54
-
-
0036523422
-
PH-dependent binding modes observed in trypsin crystals: Lessons for structure-based drug design
-
11921406 10.1002/1439-7633(20020301)3:2/3<246: AID-CBIC246>3.0. CO;2-# 1:CAS:528:DC%2BD38Xis1KitL0%3D
-
Stubbs MT, Reyda S, Dullweber F, Moller M, Klebe G, Dorsch D, Mederski W, Wurziger H (2002) pH-dependent binding modes observed in trypsin crystals: lessons for structure-based drug design. ChemBioChem 3:246-249
-
(2002)
ChemBioChem
, vol.3
, pp. 246-249
-
-
Stubbs, M.T.1
Reyda, S.2
Dullweber, F.3
Moller, M.4
Klebe, G.5
Dorsch, D.6
Mederski, W.7
Wurziger, H.8
-
55
-
-
0004549354
-
Effect of variable weights and tolerances on predictive model generation
-
O.F. Güner (eds) International University Line San Diego
-
Sutter J, Güner O, Hoffmann R, Li H, Waldman M (2000) Effect of variable weights and tolerances on predictive model generation. In: Güner OF (ed) Pharmacophore perception, development, and use in drug design. International University Line, San Diego, pp 501-511
-
(2000)
Pharmacophore Perception, Development, and Use in Drug Design
, pp. 501-511
-
-
Sutter, J.1
Güner, O.2
Hoffmann, R.3
Li, H.4
Waldman, M.5
-
56
-
-
33846794737
-
Discovery of new potent human protein tyrosine phosphatase inhibitors via pharmacophore and QSAR analysis followed by in silico screening
-
10.1016/j.jmgm.2006.08.008 1:CAS:528:DC%2BD2sXhsFOhsr4%3D
-
Taha MO, Bustanji Y, Al-Bakri AG, Yousef M, Zalloum WA, Al-Masri IM, Atallah N (2007) Discovery of new potent human protein tyrosine phosphatase inhibitors via pharmacophore and QSAR analysis followed by in silico screening. J Mol Graph Modell 25:870-884
-
(2007)
J Mol Graph Modell
, vol.25
, pp. 870-884
-
-
Taha, M.O.1
Bustanji, Y.2
Al-Bakri, A.G.3
Yousef, M.4
Zalloum, W.A.5
Al-Masri, I.M.6
Atallah, N.7
-
57
-
-
38849197951
-
Discovery of new murf inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening
-
17988876 10.1016/j.bmc.2007.10.076 1:CAS:528:DC%2BD1cXhvVWhurs%3D
-
Taha MO, Atallah N, Al-Bakri AG, Paradis-Bleau C, Zalloum H, Younis K, Levesque RC (2008a) Discovery of new murf inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening. Bioorg Med Chem 16:1218-1235
-
(2008)
Bioorg Med Chem
, vol.16
, pp. 1218-1235
-
-
Taha, M.O.1
Atallah, N.2
Al-Bakri, A.G.3
Paradis-Bleau, C.4
Zalloum, H.5
Younis, K.6
Levesque, R.C.7
-
58
-
-
41849132449
-
Pharmacophore modeling, quantitative structure-activity relationship analysis, and in silico screening reveal potent glycogen synthase kinase-3beta inhibitory activities for cimetidine, hydroxychloroquine, and gemifloxacin
-
18324764 10.1021/jm7009765 1:CAS:528:DC%2BD1cXivFOnur0%3D
-
Taha MO, Bustanji Y, Al-Ghussein M, Mohammad M, Zalloum H, Al-Masri IM, Atallah N (2008b) Pharmacophore modeling, quantitative structure-activity relationship analysis, and in silico screening reveal potent glycogen synthase kinase-3beta inhibitory activities for cimetidine, hydroxychloroquine, and gemifloxacin. J Med Chem 51:2062-2077
-
(2008)
J Med Chem
, vol.51
, pp. 2062-2077
-
-
Taha, M.O.1
Bustanji, Y.2
Al-Ghussein, M.3
Mohammad, M.4
Zalloum, H.5
Al-Masri, I.M.6
Atallah, N.7
-
59
-
-
54549084551
-
Combining ligand-based pharmacophore modeling, QSAR analysis and in silico screening for the discovery of new potent hormone sensitive lipase inhibitors
-
18808096 10.1021/jm800718k 1:CAS:528:DC%2BD1cXhtFeqsrbJ
-
Taha MO, Dahabiyeh LA, Bustanji Y, Zalloum H, Saleh S (2008c) Combining ligand-based pharmacophore modeling, QSAR analysis and in silico screening for the discovery of new potent hormone sensitive lipase inhibitors. J Med Chem 51:6478-6494
-
(2008)
J Med Chem
, vol.51
, pp. 6478-6494
-
-
Taha, M.O.1
Dahabiyeh, L.A.2
Bustanji, Y.3
Zalloum, H.4
Saleh, S.5
-
60
-
-
79953167563
-
Docking-based comparative intermolecular contacts analysis as new 3-D QSAR concept for validating docking studies and in silico screening: NMT and GP inhibitors as case studies
-
21370899 10.1021/ci100368t 1:CAS:528:DC%2BC3MXisleqt7c%3D
-
Taha MO, Habash M, Al-Hadidi Z, Al-Bakri A, Younis K, Sisan S (2011) Docking-based comparative intermolecular contacts analysis as new 3-D QSAR concept for validating docking studies and in silico screening: nMT and GP inhibitors as case studies. J Chem Inf Model 51:647-669
-
(2011)
J Chem Inf Model
, vol.51
, pp. 647-669
-
-
Taha, M.O.1
Habash, M.2
Al-Hadidi, Z.3
Al-Bakri, A.4
Younis, K.5
Sisan, S.6
-
61
-
-
17144385534
-
Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to highthroughput docking on metabotropic glutamate receptor subtype 4
-
15801843 10.1021/jm049092j 1:CAS:528:DC%2BD2MXitVWrtLw%3D
-
Triballeau N, Acher F, Brabet I, Pin J-P, Bertrand H-O (2005) Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to highthroughput docking on metabotropic glutamate receptor subtype 4. J Med Chem 48:2534-2547
-
(2005)
J Med Chem
, vol.48
, pp. 2534-2547
-
-
Triballeau, N.1
Acher, F.2
Brabet, I.3
Pin, J.-P.4
Bertrand, H.-O.5
-
62
-
-
33646189389
-
Human beta-secretase (BACE) and BACE inhibitors: Progress report
-
10.2174/156802606776743084
-
Varghese J (2006) Human beta-secretase (BACE) and BACE inhibitors: progress report. Curr Top Med Chem 6:569
-
(2006)
Curr Top Med Chem
, vol.6
, pp. 569
-
-
Varghese, J.1
-
63
-
-
2942721004
-
Virtual screening using protein-ligand docking: Avoiding artificial enrichment
-
15154744 10.1021/ci034289q 1:CAS:528:DC%2BD2cXhtVGhs70%3D
-
Verdonk ML, Marcel L, Berdini V, Hartshorn MJ, Mooij WTM, Murray CW, Taylor RD, Watson P (2004) Virtual screening using protein-ligand docking: avoiding artificial enrichment. J Chem Inf Comput Sci 44:793-806
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 793-806
-
-
Verdonk, M.L.1
Marcel, L.2
Berdini, V.3
Hartshorn, M.J.4
Mooij, W.T.M.5
Murray, C.W.6
Taylor, R.D.7
Watson, P.8
-
64
-
-
67651047153
-
Progress in the development of nonpeptidomimetic BACE 1 inhibitors for Alzheimers disease
-
10.2174/092986709788186174
-
Wen-Hai H, Rong S, Yong-Zhou H (2009) Progress in the development of nonpeptidomimetic BACE 1 inhibitors for Alzheimers disease. Curr Med Chem 16:1806
-
(2009)
Curr Med Chem
, vol.16
, pp. 1806
-
-
Wen-Hai, H.1
Rong, S.2
Yong-Zhou, H.3
-
65
-
-
45049086920
-
Flavonols and flavones as BACE-1 inhibitors: Structure-activity relationship in cell-free, cell-based and in silico studies reveal novel pharmacophore features
-
10.1016/j.bbagen.2008.01.017
-
Yoshiari S, Takeshi K, Akinori A, Tetsuhiro N, Hachiro S (2008) Flavonols and flavones as BACE-1 inhibitors: structure-activity relationship in cell-free, cell-based and in silico studies reveal novel pharmacophore features. Biochim Biophys Acta 1780:819
-
(2008)
Biochim Biophys Acta
, vol.1780
, pp. 819
-
-
Yoshiari, S.1
Takeshi, K.2
Akinori, A.3
Tetsuhiro, N.4
Hachiro, S.5
-
66
-
-
39849099364
-
Novel non-peptidic and small-sized BACE1 inhibitors
-
10.1016/j.bmcl.2008.01.056
-
Yoshio H, Hiroko O, Naoko M, Ryoji Y, Abdellah Y, Koushi H, Tooru K, Kazuki S, Yoshio H, Shoichi I, Yoshiaki K (2008) Novel non-peptidic and small-sized BACE1 inhibitors. Bioorg Med Chem Lett 18:1654
-
(2008)
Bioorg Med Chem Lett
, vol.18
, pp. 1654
-
-
Yoshio, H.1
Hiroko, O.2
Naoko, M.3
Ryoji, Y.4
Abdellah, Y.5
Koushi, H.6
Tooru, K.7
Kazuki, S.8
Yoshio, H.9
Shoichi, I.10
Yoshiaki, K.11
|