-
1
-
-
37649009919
-
Molecule-pharmacophore superpositioning and pattern matching in computational drug design
-
Wolber, G.; Seidel, T.; Bendix, F.; Langer, T. Molecule-pharmacophore superpositioning and pattern matching in computational drug design. Drug Discov. Today, 2008, 13, 23-29.
-
(2008)
Drug Discov. Today
, vol.13
, pp. 23-29
-
-
Wolber, G.1
Seidel, T.2
Bendix, F.3
Langer, T.4
-
2
-
-
37649005977
-
Shapelets: Possibilities andlimitations of shape-based virtual screening
-
Proschak, E.; Rupp, M.; Derksen, S.; Schneider, G. Shapelets: possibilities andlimitations of shape-based virtual screening. J. Comput. Chem., 2008, 29, 108-114.
-
(2008)
J. Comput. Chem.
, vol.29
, pp. 108-114
-
-
Proschak, E.1
Rupp, M.2
Derksen, S.3
Schneider, G.4
-
3
-
-
42949179198
-
Current topics in computer-aied drug design
-
Carlton, A.; Taft, V.; Barbetto, D.V.; Carlos, H.; Tomich de P., da Silva. Current Topics in Computer-Aied Drug Design. J. Pharm. Sci., 2008, 37, 1089-1098.
-
(2008)
J. Pharm. Sci.
, vol.37
, pp. 1089-1098
-
-
Carlton, A.1
Taft, V.2
Barbetto, D.V.3
Carlos, H.4
De, T.P.5
Silva, D.6
-
4
-
-
48749096849
-
In silico pathway analysis: The final frontier towards completely rational drug design
-
Yurey, A. In silico pathway analysis:the final frontier towards completely rational drug design. Expert Opin. Drug Discovery. 2008, 3, 867-876.
-
(2008)
Expert Opin. Drug Discovery.
, vol.3
, pp. 867-876
-
-
Yurey, A.1
-
5
-
-
44649147749
-
Designing a ligand for pharmaceutical purposes
-
DOI 10.1517/17460441.3.5.579
-
Bortolato, A.; Moro, S. Designing a ligand for pharmaceutical purposes. Expert Opin. Drug Discovery, 2008, 3, 579-590. (Pubitemid 351771996)
-
(2008)
Expert Opinion on Drug Discovery
, vol.3
, Issue.5
, pp. 579-590
-
-
Bortolato, A.1
Moro, S.2
-
8
-
-
38449122425
-
High impact technologies for natural products screening
-
177-210
-
Koehn, F. E. High impact technologies for natural products screening. Prog. Drug Res., 2008, 65, 175, 177-210.
-
(2008)
Prog. Drug Res.
, vol.65
, pp. 175
-
-
Koehn, F.E.1
-
9
-
-
36949022890
-
Predictive QSAR modeling workflow, model applicability domains, and virtual screening
-
DOI 10.2174/138161207782794257
-
Tropsha, A.; Golbraikh, A. Predictive QSAR modeling workflow, model applicability domains, and virtual screening. Curr. Pharm. Des., 2007, 13, 3494-3504. (Pubitemid 350238939)
-
(2007)
Current Pharmaceutical Design
, vol.13
, Issue.34
, pp. 3494-3504
-
-
Tropsha, A.1
Golbraikh, A.2
-
10
-
-
34247282678
-
ConCept: De novo design of synthetic receptors for targeted ligands
-
DOI 10.1021/ci600233v
-
Chen, W.; Gilson, M. K. Concept: de novo design of synthetic receptors for targeted ligands. J. Chem. Inf. Model., 2007, 47, 425-434. (Pubitemid 46615945)
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, Issue.2
, pp. 425-434
-
-
Chen, W.1
Gilson, M.K.2
-
13
-
-
34248654081
-
Pharmacophore modeling in drug discovery and development: An overview
-
DOI 10.2174/157340607780059521
-
Khedkar, S. A., Malde, A. K., Coutinho, E. C. & Srivastava, S. Pharmacophore modeling in drug discovery and development: an overview. Med. Chem., 2007, 3, 187-197. (Pubitemid 47454883)
-
(2007)
Medicinal Chemistry
, vol.3
, Issue.2
, pp. 187-197
-
-
Khedkar, S.A.1
Malde, A.K.2
Coutinho, E.C.3
Srivastava, S.4
-
14
-
-
36549030345
-
Multi-dimensional QSAR in drug discovery
-
DOI 10.1016/j.drudis.2007.08.004, PII S1359644607003091
-
Lill, M. A. Multi-dimensional QSAR in drug discovery. Drug Discov. Today, 2007, 12, 1013-1017. (Pubitemid 350180557)
-
(2007)
Drug Discovery Today
, vol.12
, Issue.23-24
, pp. 1013-1017
-
-
Lill, M.A.1
-
15
-
-
33846694819
-
Scaffold selection and scaffold hopping in lead generation: A medicinal chemistry perspective
-
DOI 10.1016/j.drudis.2006.12.003, PII S1359644606004879
-
Zhao, H. Scaffold selection and scaffold hopping in lead generation: a medicinal chemistry perspective. Drug Discov. Today, 2007, 12, 149-155. (Pubitemid 46188408)
-
(2007)
Drug Discovery Today
, vol.12
, Issue.3-4
, pp. 149-155
-
-
Zhao, H.1
-
16
-
-
37249004920
-
Reaching for high-hanging fruit in drug discovery at protein-protein interfaces
-
DOI 10.1038/nature06526, PII NATURE06526
-
Wells, J.A.; McClendon, C.L. Review article. Reaching for high-hanging fruit in drug discovery at protein-protein interfaces. Nature, 2007, 450, 1001-1009. (Pubitemid 350273630)
-
(2007)
Nature
, vol.450
, Issue.7172
, pp. 1001-1009
-
-
Wells, J.A.1
McClendon, C.L.2
-
17
-
-
33947103691
-
Tools for drug discovery Tools of the trade
-
Caitlin, S. Tools for drug discovery Tools of the trade. Nature, 2007, 446, 219-222.
-
(2007)
Nature
, vol.446
, pp. 219-222
-
-
Caitlin, S.1
-
18
-
-
34948872114
-
Organic synthesis remains relevant in drug discovery
-
Mehrata, M.M. Organic Synthesis remains relevant in drug discovery. Nature, 2007, 449, 535-535.
-
(2007)
Nature
, vol.449
, pp. 535-535
-
-
Mehrata, M.M.1
-
19
-
-
33745161050
-
Structural biology and drug discovery
-
DOI 10.2174/138161206777585201
-
Scapin, G. Structural biology and drug discovery. Curr. Pharm. Des., 2006, 12, 2087-2097. (Pubitemid 43891405)
-
(2006)
Current Pharmaceutical Design
, vol.12
, Issue.17
, pp. 2087-2097
-
-
Scapin, G.1
-
20
-
-
33645377497
-
Structure-based development of target-specific compound libraries
-
Orry, A. J.; Abagyan, R. A.; Cavasotto, C. N. Structure-based development of target-specific compound libraries. Drug Discov. Today, 2006, 11, 261-266.
-
(2006)
Drug Discov. Today
, vol.11
, pp. 261-266
-
-
Orry, A.J.1
Abagyan, R.A.2
Cavasotto, C.N.3
-
21
-
-
33846013232
-
Scaffold-hopping: How far can you jump?
-
DOI 10.1002/qsar.200610091
-
Schneider, G.; Schneider, P; Renner, S. Scaffoldhopping: how far can you jump? QSAR Comb. Sci., 2006, 25, 1162-1171. (Pubitemid 46052453)
-
(2006)
QSAR and Combinatorial Science
, vol.25
, Issue.12
, pp. 1162-1171
-
-
Schneider, G.1
Schneider, P.2
Renner, S.3
-
22
-
-
33750701141
-
On scaffolds and hopping in medicinal chemistry
-
DOI 10.2174/138955706778742768
-
Brown, N. ; Jacoby, E. On scaffolds and hopping in medicinal chemistry. Mini Rev.Med. Chem., 2006, 6, 1217-1229. (Pubitemid 44697101)
-
(2006)
Mini-Reviews in Medicinal Chemistry
, vol.6
, Issue.11
, pp. 1217-1229
-
-
Brown, N.1
Jacoby, E.2
-
23
-
-
33746465842
-
Dock around the clock - Current status of small molecule docking and scoring
-
DOI 10.1002/qsar.200510183
-
Rester, U. Dock around the clock-current status of small molecule docking and scoring. QSAR Comb. Sci. 2006, 25, 605-615. (Pubitemid 44121050)
-
(2006)
QSAR and Combinatorial Science
, vol.25
, Issue.7
, pp. 605-615
-
-
Rester, U.1
-
24
-
-
33745199815
-
Virtual ligand screening strategies, perspectives and limitations
-
Klebe, G. Virtual ligand screening strategies, perspectives and limitations. Drug Discov. Today, 2006, 11, 580-584.
-
(2006)
Drug Discov. Today
, vol.11
, pp. 580-584
-
-
Klebe, G.1
-
25
-
-
23844449940
-
Computer-based de novo design of drug-like molecules
-
DOI 10.1038/nrd1799
-
Schneider, G ; Fechner, U. Computer-based de novo design of drug-like molecules. Nature Rev. Drug Discov., 2005, 4, 649-663. (Pubitemid 41149759)
-
(2005)
Nature Reviews Drug Discovery
, vol.4
, Issue.8
, pp. 649-663
-
-
Schneider, G.1
Fechner, U.2
-
26
-
-
21544474149
-
Structural biology and drug discovery
-
Congreve, M.; Murray, C.W.; Blundell, T.I. Structural biology and drug discovery. Drug Discov. Today, 2005, 10, 894-907.
-
(2005)
Drug Discov. Today
, vol.10
, pp. 894-907
-
-
Congreve, M.1
Murray, C.W.2
Blundell, T.I.3
-
27
-
-
22044441118
-
Fragment-based lead discovery: Leads by design
-
DOI 10.1016/S1359-6446(05)03511-7, PII S1359644605035117
-
Carr, R. A.; Congreve, M.; Murray, C. W.; Rees, D. C. Fragment-based lead discovery: leads by design. Drug Discov. Today, 2005, 10, 987-992. (Pubitemid 40967047)
-
(2005)
Drug Discovery Today
, vol.10
, Issue.14
, pp. 987-992
-
-
Carr, R.A.E.1
Congreve, M.2
Murray, C.W.3
Rees, D.C.4
-
28
-
-
14044262243
-
Docking: Successes and challenges
-
DOI 10.2174/1381612053382106
-
Mohan, V., Gibbs, A. C., Cummings, M. D., Jaeger, E. P.; DesJarlais, R. L. Docking: successes and challenges. Curr. Pharm. Des., 2005, 11, 323-333. (Pubitemid 40277860)
-
(2005)
Current Pharmaceutical Design
, vol.11
, Issue.3
, pp. 323-333
-
-
Mohan, V.1
Gibbs, A.C.2
Cummings, M.D.3
Jaeger, E.P.4
DesJarlais, R.L.5
-
29
-
-
10644222723
-
The role of virtual screening in computer aided structure-based drug design
-
Branson, K.M.; Smith, B.J. The role of Virtual Screening in Computer Aided Structure-Based Drug Design. Aust. J. Chem., 2004, 57, 1029-1037.
-
(2004)
Aust. J. Chem.
, vol.57
, pp. 1029-1037
-
-
Branson, K.M.1
Smith, B.J.2
-
30
-
-
3042728494
-
Drug Discovery:The leading edge
-
Chapman, T. Drug Discovery:The leading edge. Nature, 2004, 430, 109-115.
-
(2004)
Nature
, vol.430
, pp. 109-115
-
-
Chapman, T.1
-
31
-
-
9744281868
-
Raptor: Combining dual-shell representation, induced-fit simulation, and hydrophobicity scoring in receptor modeling: Application toward the simulation of structurally diverse ligand sets
-
DOI 10.1021/jm049687e
-
Lill, M. A., Vedani, A.; Dobler, M. Raptor: combining dual-shell representation, induced-fit simulation, and hydrophobicity scoring in receptor modeling:application toward the simulation of structurally diverse ligand sets. J. Med. Chem., 2004, 47, 6174-6186. (Pubitemid 39587242)
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, Issue.25
, pp. 6174-6186
-
-
Lill, M.A.1
Vedani, A.2
Dobler, M.3
-
32
-
-
11144323163
-
Virtual screening of chemical libraries
-
DOI 10.1038/nature03197
-
Shoichet, B.K. Virtual screening of chemical libraries. Nature, 2004, 432, 862-865. (Pubitemid 40037142)
-
(2004)
Nature
, vol.432
, Issue.7019
, pp. 862-865
-
-
Shoichet, B.K.1
-
33
-
-
1642458726
-
Scaffold Hopping in De Novo Design. Ligand Generation in the Absence of Receptor Information
-
DOI 10.1021/jm034222u
-
Lloyd, D. G.;Buenemann, C. L.; Todorov, N. P.; Manallack, D. T.; Dean, P. M. Scaffold hopping in de novo design. Ligand generation in the absence of receptor information. J. Med. Chem., 2004, 47, 493-496. (Pubitemid 38129708)
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, Issue.3
, pp. 493-496
-
-
Lloyd, D.G.1
Buenemann, C.L.2
Todorov, N.P.3
Manallack, D.T.4
Dean, P.M.5
-
34
-
-
0037079054
-
Computational system biology
-
Kitano, H. Computational system biology. Nature, 2002, 420, 206-210.
-
(2002)
Nature
, vol.420
, pp. 206-210
-
-
Kitano, H.1
-
35
-
-
0037457250
-
Drug target validation:Hittingthe target
-
Caitlin, S. Drug target validation:Hittingthe target. Nature, 2003, 422, 341-347.
-
(2003)
Nature
, vol.422
, pp. 341-347
-
-
Caitlin, S.1
-
36
-
-
0038387389
-
Hit and lead generation: Beyond high-throughput screening
-
DOI 10.1038/nrd1086
-
Bleicher, K. H.; Bohm, H. J.; Muller, K.; Alanine, A. I. Hit and lead generation: beyond high-throughput screening. Nature Rev. Drug Discov., 2003, 2, 369-378. (Pubitemid 37361707)
-
(2003)
Nature Reviews Drug Discovery
, vol.2
, Issue.5
, pp. 369-378
-
-
Bleicher, K.H.1
Bohm, H.-J.2
Muller, K.3
Alanine, A.I.4
-
37
-
-
0345735309
-
Shape Signatures: A New Approach to Computer-Aided Ligand- and Receptor-Based Drug Design
-
DOI 10.1021/jm030242k
-
Zauhar, R. J., Moyna, G., Tian, L., Li, Z. & Welsh, W. J. Shape signatures: a new approach to computer-aided ligand- and receptor-based drug design. J. Med. Chem., 2003, 46, 5674-5690. (Pubitemid 37543318)
-
(2003)
Journal of Medicinal Chemistry
, vol.46
, Issue.26
, pp. 5674-5690
-
-
Zauhar, R.J.1
Moyna, G.2
Tian, L.3
Li, Z.4
Welsh, W.J.5
-
38
-
-
0036178194
-
Molecular modeling as a powerful technique for understanding small-large molecules interactions
-
DOI 10.1016/S0014-827X(01)01184-3, PII S0014827X01011843
-
Botta, M.; Corelli, F.;Manetti, F.; Tafi, A. Molecular modeling as a powerful technique for understanding small-large molecules interactions. Farmaco, 2002, 57, 153-165. (Pubitemid 34175114)
-
(2002)
Farmaco
, vol.57
, Issue.2
, pp. 153-165
-
-
Botta, M.1
Corelli, F.2
Manetti, F.3
Tafi, A.4
-
39
-
-
39549095308
-
Flexible atom receptor model
-
Pei, J. ; Zhou, J. Flexible atom receptor model. Acta Chim. Sin., 2002, 60, 973-979.
-
(2002)
Acta Chim. Sin.
, vol.60
, pp. 973-979
-
-
Pei, J.1
Zhou, J.2
-
40
-
-
0037161586
-
5D-QSAR: The key for simulating induced fit?
-
DOI 10.1021/jm011005p
-
Vedani, A.; Dobler, M. 5D-QSAR: the key for simulating induced fit? J. Med. Chem., 2002, 45, 2139-2149. (Pubitemid 34525794)
-
(2002)
Journal of Medicinal Chemistry
, vol.45
, Issue.11
, pp. 2139-2149
-
-
Vedani, A.1
Dobler, M.2
-
41
-
-
0037152393
-
Hostdesigner: A program for the de novo structurebased design of molecular receptors with binding sites that complement metal ion guests
-
Hay, B. P.; Firman, T. K. Hostdesigner: a program for the de novo structurebased design of molecular receptors with binding sites that complement metal ion guests. Inorg. Chem., 2002, 41, 5502-5512.
-
(2002)
Inorg. Chem.
, vol.41
, pp. 5502-5512
-
-
Hay, B.P.1
Firman, T.K.2
-
42
-
-
0035141305
-
SLATE: A method for the superposition of flexible ligands
-
DOI 10.1023/A:1011102129244
-
Mills, J. E.; de Esch, I. J.; Perkins, T. D.; Dean, P. M. SLATE: a method for the superposition of flexible ligands. J. Comput. Aided Mol. Des., 2001, 15, 81-96. (Pubitemid 32124161)
-
(2001)
Journal of Computer-Aided Molecular Design
, vol.15
, Issue.1
, pp. 81-96
-
-
Mills, J.E.J.1
De Esch, I.J.P.2
Perkins, T.D.J.3
Dean, P.M.4
-
43
-
-
0034010498
-
Multi-conformational ligand representation in 4D-QSAR: Reducing the bias associated with ligand alignment
-
DOI 10.1002/1521-3838(200004)19:2<149::AID-QSAR149>3.0.CO;2-9
-
Vedani, A.; McMasters, D. R.; Dobler, M. Multiconformational ligand represenation in 4DQSAR: reducing the bias associated with ligand aligment. Quant. Struct. Act. Relat., 2000, 19, 149-161. (Pubitemid 30240803)
-
(2000)
Quantitative Structure-Activity Relationships
, vol.19
, Issue.2
, pp. 149-161
-
-
Vedani, A.1
McMasters, D.R.2
Dobler, M.3
-
44
-
-
0032885291
-
Small molecule recognition: Solid angles surface representation and molecular shape complementarity
-
Norel, R.; Wolfson, H. J.; Nussinov, R. Small molecule recognition: solid angles surface representation and molecular shape complementarity. Comb.Chem. High ThroughputScreen., 1999, 2, 223-237.
-
(1999)
Comb.Chem. High ThroughputScreen.
, vol.2
, pp. 223-237
-
-
Norel, R.1
Wolfson, H.J.2
Nussinov, R.3
-
45
-
-
0033523672
-
'Scaffold-Hopping' by topological pharmacophore search: A contribution to virtual screening
-
DOI 10.1002/(SICI)1521-3773(19991004)38:19<2894::AID-ANIE2894>3.0. CO;2-F
-
Schneider, G.; Neidhart, W.; Giller, T.; Schmid, G. Scaffold- hopping" by topological pharmacophore search: a contribution to virtual screening. Angew. Chemie Int. Ed., 1999, 38, 2894-2896. (Pubitemid 29479958)
-
(1999)
Angewandte Chemie - International Edition
, vol.38
, Issue.19
, pp. 2894-2896
-
-
Schneider, G.1
Neidhart, W.2
Giller, T.3
Schmid, G.4
-
46
-
-
0032111471
-
A branch-and-bound method for optimal atomtype assignment in de novo ligand design
-
Todorov, N. P.; Dean, P. M. A branch-and-bound method for optimal atomtype assignment in de novo ligand design. J. Comput. Aided Mol. Des., 1998, 12, 335-350.
-
(1998)
J. Comput. Aided Mol. Des.
, vol.12
, pp. 335-350
-
-
Todorov, N.P.1
Dean, P.M.2
-
47
-
-
0000061033
-
PARM: A genetic evolved algorithm to predict bioactivity
-
Chen, H., Zhou, J.; Xie, G. PARM: a genetic evolved algorithm to predict bioactivity. J. Chem. Inf. Comput. Sci., 1998, 38, 243-250. (Pubitemid 128591241)
-
(1998)
Journal of Chemical Information and Computer Sciences
, vol.38
, Issue.2
, pp. 243-250
-
-
Chen, H.1
Zhou, J.2
Xie, G.3
-
48
-
-
0031181346
-
QXP: Powerful, rapid computer algorithms for structure-based drug design
-
McMartin, C.; Bohacek, R. J. QXP: powerful, rapid computer algorithms for structure-based design. J. Comput. Aided Mol. Des., 1997, 11, 333-344. (Pubitemid 127506740)
-
(1997)
Journal of Computer-Aided Molecular Design
, vol.11
, Issue.4
, pp. 333-344
-
-
McMartin, C.1
Bohacek, R.S.2
-
49
-
-
0031133346
-
An automated method for predicting the positions of hydrogen-bonding atoms in binding sites
-
Mills, J. E., Perkins, T. D. J. & Dean, P. M. An automated method for predicting the positions of hydrogen-bonding atoms in binding sites. J. Comput. Aided Mol. Des., 1997, 11, 229-242. (Pubitemid 127506731)
-
(1997)
Journal of Computer-Aided Molecular Design
, vol.11
, Issue.3
, pp. 229-242
-
-
Mills, J.E.J.1
Perkins, T.D.J.2
Dean, P.M.3
-
50
-
-
0031088353
-
Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design
-
Todorov, N. P.; Dean, P. M. Evaluation of a method for controlling molecular scaffolds diversity in de novo ligand design. J. Comput. Aided Mol. Des., 1997, 11, 175-192. (Pubitemid 127508828)
-
(1997)
Journal of Computer-Aided Molecular Design
, vol.11
, Issue.2
, pp. 175-192
-
-
Todorov, N.P.1
Dean, P.M.2
-
51
-
-
0030599010
-
A fast flexible docking method using an incremental construction algorithm
-
DOI 10.1006/jmbi.1996.0477
-
Rarey, M.; Kramer, B.; Lengater, T.; Klebe, G.; A fast flexible docking method using an incremental construction algorithm. J. Med. Biol., 1996, 261, 470-489. (Pubitemid 26335901)
-
(1996)
Journal of Molecular Biology
, vol.261
, Issue.3
, pp. 470-489
-
-
Rarey, M.1
Kramer, B.2
Lengauer, T.3
Klebe, G.4
-
52
-
-
0029065636
-
Receptor surface models. 1. Definition and construction
-
Hahn, M. Receptor surface models. 1. Definition and construction. J. Med. Chem., 1995, 38, 2080-2090.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 2080-2090
-
-
Hahn, M.1
-
53
-
-
0029007232
-
Receptor surface models. 2. Application to quantitative structure-activity relationship studies
-
Hahn, M.; Rogers, D. Receptor surface models. 2. Application to quantitative structure-activity relationship studies. J. Med. Chem., 1995, 38, 2091-2102.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 2091-2102
-
-
Hahn, M.1
Rogers, D.2
-
54
-
-
84986522918
-
ICM-A new method for protein modeling and design: Applications to docking and structure prediction from the distorted naïve conformation
-
Abagyran,R.; Tutrov, M.; Kuznetzov, D. ICM-A new method for protein modeling and design: Applications to docking and structure prediction from the distorted naïve conformation. J. Comp. Chem., 1994, 15, 488-490.
-
(1994)
J. Comp. Chem.
, vol.15
, pp. 488-490
-
-
Abagyran, R.1
Tutrov, M.2
Kuznetzov, D.3
-
55
-
-
0000956129
-
A perspective of modern methods in computer aided drug design
-
K. Lipkowitz and D.B. Boyd, editors VCH Pub.
-
Balbes, I.; Mascarela, S.; Boyd, D.; A perspective of modern methods in computer aided drug design. In K. Lipkowitz and D.B. Boyd, editors. Reviews in Comp. Chem., 5, 337-340, VCH Pub., 1994.
-
(1994)
Reviews in Comp. Chem.
, vol.5
, pp. 337-340
-
-
Balbes, I.1
Mascarela, S.2
Boyd, D.3
-
56
-
-
0028522365
-
A fast and efficient method to generate biologically relevant conformations
-
Klebe, G.; Mietzener, T. A fast and efficient method to generate biologically relevant conformations. J. Comp. Aided Mol. Des., 1994, 8, 583-606.
-
(1994)
J. Comp. Aided Mol. Des.
, vol.8
, pp. 583-606
-
-
Klebe, G.1
Mietzener, T.2
-
57
-
-
0028030875
-
Genetically evolved receptor models: A computational approach to construction of receptor models
-
Walters, D. E.; Hinds, R. M. Genetically evolved receptor models: a computational approach to construction of receptor models. J. Med. Chem., 1994, 37, 2527-2536. (Pubitemid 24276780)
-
(1994)
Journal of Medicinal Chemistry
, vol.37
, Issue.16
, pp. 2527-2536
-
-
Walters, D.E.1
Hinds, R.M.2
-
58
-
-
0027657702
-
Deducing molecular similarity using Voronoi bindingsites
-
Bradley, M., Richardson, W. & Crippen, G. M.Deducing molecular similarity using Voronoi bindingsites. J. Chem. Inf. Comput. Sci., 1993, 33, 750-755.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 750-755
-
-
Bradley, M.1
Richardson, W.2
Crippen, G.M.3
-
59
-
-
0026813925
-
The computer program LUDI: A new method for the de novo design of enzyme inhibitors
-
Bohm, H. J. The computer program LUDI: a new method for the de novo design of enzyme inhibitors. J. Comput. Aided Mol. Des., 1992, 6, 61-78.
-
(1992)
J. Comput. Aided Mol. des
, vol.6
, pp. 61-78
-
-
Bohm, H.J.1
-
60
-
-
0027027467
-
LUDI: Rule-based automatic design of new substituents for enzyme inhibitor leads
-
Bohm, H. J. LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads. J. Comput. Aided Mol. Des., 1992, 6, 593-606.
-
(1992)
J. Comput. Aided Mol. Des.
, vol.6
, pp. 593-606
-
-
Bohm, H.J.1
-
61
-
-
0026934146
-
Automatic superposition of drug molecules based on their common receptor site
-
Kato, Y.; Inoue, A.; Yamada, M.; Tomioka, N.; Itai, A. Automatic superposition of drug molecules based on their common receptor site. J. Comput. Aided Mol. Des., 1992, 6, 475-486.
-
(1992)
J. Comput. Aided Mol. Des.
, vol.6
, pp. 475-486
-
-
Kato, Y.1
Inoue, A.2
Yamada, M.3
Tomioka, N.4
Itai, A.5
-
63
-
-
85050522215
-
Aspects of molecular modeling
-
K. Lipkowitz and D.B. Boyd, editors. VCH Pub.
-
Boyd, D.B. Aspects of molecular modeling. In K. Lipkowitz and D.B. Boyd, editors. VCH Pub., Reviews in Comp. Chem., 1990; 1, 321-351.
-
(1990)
Reviews in Comp. Chem.
, vol.1
, pp. 321-351
-
-
Boyd, D.B.1
-
64
-
-
0029363396
-
Searching for pharmacophoric patterns in databases of threedimensional chemical structures
-
Willet, P. Searching for pharmacophoric patterns in databases of threedimensional chemical structures. J. Mol.Recogn., 1995, 8, 290-303.
-
(1995)
J. Mol.Recogn.
, vol.8
, pp. 290-303
-
-
Willet, P.1
-
65
-
-
84862582328
-
Computer simulations of biomolecular systems using molecular dynamics and free energy perturbation methods
-
K. Lipkowitz and D.B. Boyd, editors. VCH Pub.
-
Lybrand, T. Computer simulations of biomolecular systems using molecular dynamics and free energy perturbation methods. In K. Lipkowitz and D.B. Boyd, editors. VCH Pub., Reviews in Comp. Chem., 1990; 1, 295-320.
-
(1990)
Reviews in Comp. Chem.
, vol.1
, pp. 295-320
-
-
Lybrand, T.1
-
66
-
-
0002015005
-
A survey of methods for searching the conformational space of small and medium sized molecules
-
K. Lipkowitz and D.B. Boyd, editors. VCH Pub.
-
Leach A. A survey of methods for searching the conformational space of small and medium sized molecules. In K. Lipkowitz and D.B. Boyd, editors. VCH Pub., Reviews in Comp. Chem., 1990; 2, 1-47.
-
(1990)
Reviews in Comp. Chem.
, vol.2
, pp. 1-47
-
-
Leach, A.1
-
67
-
-
0025487752
-
Triangulation algorithms for the representation of molecular surface properties
-
Heiden, W.; Schlenkrich, M.; Brickmann, J. Triangulation algorithms for the representation of molecular surface properties. J. Comput. Aided Mol. Des., 1990, 4, 225-269.
-
(1990)
J. Comput. Aided Mol. des
, vol.4
, pp. 225-269
-
-
Heiden, W.1
Schlenkrich, M.2
Brickmann, J.3
-
68
-
-
0023759007
-
The hypothetical active site lattice.An approach to modeling active sites from data oninhibitor molecules
-
Doweyko, A. M. The hypothetical active site lattice.An approach to modeling active sites from data oninhibitor molecules. J. Med. Chem., 1988, 31, 1396-1406.
-
(1988)
J. Med. Chem.
, vol.31
, pp. 1396-1406
-
-
Doweyko, A.M.1
-
69
-
-
0042776597
-
A novel method for superimposing molecules and receptor mapping
-
Kato, Y., Itai, A.; Iitaka, Y. A novel method for superimposing molecules and receptor mapping.Tetrahedron, 1987, 43, 5229-5236.
-
(1987)
Tetrahedron
, vol.43
, pp. 5229-5236
-
-
Kato, Y.1
Itai, A.2
Iitaka, Y.3
-
70
-
-
36949083281
-
Empiricism and logic in the discovery of new drugs
-
Keele, C.A. Empiricism and logic in the discovery of new drugs. Nature, 1962, 195, 636-642.
-
(1962)
Nature
, vol.195
, pp. 636-642
-
-
Keele, C.A.1
-
71
-
-
0023751431
-
Comparative molecuar field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer, R. D.; Patterson, D. E.; Bunce, J. D. Comparative molecuar field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc., 1988, 110, 5959-5967.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959-5967
-
-
Cramer, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
72
-
-
0027310371
-
Generating optimal linear PLS estimations (GOLPE): An advanced chemometric tool for handling 3D-QSAR problems
-
Baroni, M. et al. Generating Optimal Linear PLSEstimations (GOLPE): an advanced chemometric toolfor handling 3D-QSAR problems. Quant. Struct. Act. Relat., 1993, 12, 9-20. (Pubitemid 23128716)
-
(1993)
Quantitative Structure-Activity Relationships
, vol.12
, Issue.1
, pp. 9-20
-
-
Baroni, M.1
Costantino, G.2
Cruciani, G.3
Riganelli, D.4
Valigi, R.5
Clementi, S.6
-
73
-
-
0027944195
-
Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
-
DOI 10.1021/jm00050a010
-
Klebe, G.; Abraham, U.; Mietzner, T. Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biologicalpotency. J. Med. Chem., 1994, 37, 4130-4146. (Pubitemid 24379702)
-
(1994)
Journal of Medicinal Chemistry
, vol.37
, Issue.24
, pp. 4130-4146
-
-
Klebe, G.1
Abraham, U.2
Mietzner, T.3
-
74
-
-
0032474873
-
Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices
-
DOI 10.1021/jm970732a
-
Kubinyi, H.;, Hamprecht, F. A.; Mietzner, T.Three-dimensional quantitative similarity-activityrelationships (3D QsiAR) from SEAL similarity matrices. J. Med. Chem., 1998, 41, 2553-2564. (Pubitemid 28321904)
-
(1998)
Journal of Medicinal Chemistry
, vol.41
, Issue.14
, pp. 2553-2564
-
-
Kubinyi, H.1
Hamprecht, F.A.2
Mietzner, T.3
-
75
-
-
0008910932
-
-
Hohne, B. A. & Pierce, T. H, Eds.; American Chemical Society,Washington DC
-
Momany, F.; Pitha, R.;Klimkovsky, V. J.; Venkatachalam, C. M. in Expert Systems and Applications in Chemistry, Hohne, B. A. & Pierce, T. H, Eds.; American Chemical Society,Washington DC, 1989; 82-91.
-
(1989)
Expert Systems and Applications in Chemistry
, pp. 82-91
-
-
Momany, F.1
Pitha, R.2
Klimkovsky, V.J.3
Venkatachalam, C.M.4
-
76
-
-
0028261516
-
The use of the GRID program in the 3-D QSAR analysis of a series of calcium-channel agonists
-
Davis, A. M.; Gensmantel, N. P.; Johansson, E.; Marriott, D. P. The use of the GRID program in the 3-D QSAR analysis of a series of calcium-channel agonists. J. Med. Chem., 1994, 37, 963-972.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 963-972
-
-
Davis, A.M.1
Gensmantel, N.P.2
Johansson, E.3
Marriott, D.P.4
-
77
-
-
0002795262
-
-
Kubinyi, H., Ed.; Leiden/Escom, Dordrecht
-
Snyder, J. P., Rao, S. N., Koehler, K. F. & Vedani, A. in 3D QSAR in Drug Design: Theory, Methods and Applications, Kubinyi, H., Ed.; Leiden/Escom, Dordrecht, 1993; 336-354.
-
(1993)
3D QSAR in Drug Design: Theory, Methods and Applications
, pp. 336-354
-
-
Snyder, J.P.1
Rao, S.N.2
Koehler, K.F.3
Vedani, A.4
-
78
-
-
79957938758
-
-
Langer, T. & Hoffmann, R. D, Eds.; Wiley-VCH, Weinheim
-
Schleifer, K. J. in Pharmacophores and Pharmacophore Searches, Langer, T. & Hoffmann, R. D, Eds.; Wiley-VCH, Weinheim, 2006; 117-130.
-
(2006)
Pharmacophores and Pharmacophore Searches
, pp. 117-130
-
-
Schleifer, K.J.1
-
79
-
-
0000521844
-
-
Kubinyi, H.,Folkers, G. & Martin, Y. C, Eds. Kluwers/Escom, Dordrecht
-
Gurrath, M.; Muller, G.; Holtje, H. D. in 3D QSAR in Drug Design: Recent Advances, Kubinyi, H.,Folkers, G. & Martin, Y. C, Eds. Kluwers/Escom, Dordrecht, 1998; 135-157.
-
(1998)
3D QSAR in Drug Design: Recent Advances
, pp. 135-157
-
-
Gurrath, M.1
Muller, G.2
Holtje, H.D.3
-
80
-
-
33947195392
-
Outliers in SAR and QSAR: Is unusual binding mode a possible source of outliers?
-
DOI 10.1007/s10822-007-9106-2
-
Kim, K. H. Outliers in SAR and QSAR: is unusualbinding mode a possible source of outliers? J. Comput. Aided Mol. Des., 2007, 21, 63-86. (Pubitemid 46416667)
-
(2007)
Journal of Computer-Aided Molecular Design
, vol.21
, Issue.1-3
, pp. 63-86
-
-
Kim, K.H.1
-
81
-
-
34548785534
-
Outliers in SAR and QSAR: 2. Is a flexible binding site a possible source of outliers?
-
DOI 10.1007/s10822-007-9126-y
-
Kim, K. H. Outliers in SAR and QSAR: 2. Is a flexible binding site a possible source of outliers? J. Comput. Aided Mol. Des., 2007, 21, 421-435. (Pubitemid 47423276)
-
(2007)
Journal of Computer-Aided Molecular Design
, vol.21
, Issue.8
, pp. 421-435
-
-
Kim, K.H.1
-
82
-
-
20844448884
-
Validation tools for variable subset regression
-
Baumann, K.; Stiefl, N. Validation tools for variable subset regression. J. Comput. Aided Mol. Des., 2004, 18, 549-562.
-
(2004)
J. Comput. Aided Mol. Des.
, vol.18
, pp. 549-562
-
-
Baumann, K.1
Stiefl, N.2
-
83
-
-
34250628103
-
Principles of QSAR models validation: Internal and external
-
DOI 10.1002/qsar.200610151
-
Gramatica, P. Principles of QSAR models validation: internal and external. QSAR Comb. Sci., 2007, 26, 694-701. (Pubitemid 46932857)
-
(2007)
QSAR and Combinatorial Science
, vol.26
, Issue.5
, pp. 694-701
-
-
Gramatica, P.1
-
84
-
-
0034676316
-
Multiple conformation and protonationstate representation in 4D-QSAR: The neurokinin-1 receptor system
-
Vedani, A.; Briem, H.;Dobler, M.; Dollinger, K.; McMasters, D. R. Multiple conformation and protonationstate representation in 4D-QSAR: the neurokinin-1 receptor system. J. Med. Chem., 2000, 43, 4416-4427.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 4416-4427
-
-
Vedani, A.1
Briem, H.2
Dobler, M.3
Dollinger, K.4
McMasters, D.R.5
-
85
-
-
0032104517
-
Quasi-atomistic receptor modeling a bridge between 3D QSAR and receptor fitting
-
DOI 10.1016/S0031-6865(97)00042-3, PII S0031686597000423
-
Vedani, A; Zbinden, P. Quasi-atomistic receptor modeling. A bridge between 3D QSAR and receptor fitting. Pharm. Acta Helv., 1998, 73, 11-18. (Pubitemid 28340231)
-
(1998)
Pharmaceutica Acta Helvetiae
, vol.73
, Issue.1
, pp. 11-18
-
-
Vedani, A.1
Zbinden, P.2
-
86
-
-
0041288984
-
-
Kubinyi, H., Folkers, G. &Martin, Y. C., Eds.; Kluwer/Escom, Dordrecht
-
Hahn, M; Rogers, D. in 3D QSAR in Drug Design: Recent Advances, Kubinyi, H., Folkers, G. &Martin, Y. C., Eds.; Kluwer/Escom, Dordrecht, 1998; 117-133.
-
(1998)
3D QSAR in Drug Design: Recent Advances
, pp. 117-133
-
-
Hahn, M.1
Rogers, D.2
-
87
-
-
5444265194
-
Novel receptor surface approach for 3DQSAR: The weighted probe interaction energy method
-
Chae, C. H.;Yoo, S. E.; Shin, W. Novel receptor surface approach for 3DQSAR: The weighted probe interaction energy method. J. Chem. Inf. Comput. Sci., 2004, 44, 1774-1787.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1774-1787
-
-
Chae, C.H.1
Yoo, S.E.2
Shin, W.3
-
88
-
-
57549102606
-
3d qsar/comfa and comsia studies on antileukemic steroidal esters coupled with conformationally flexible nitrogen mustards
-
Kapou, A.; Benetis, N. P.; Durdagi, S.; Nikolaropoulos, S.; Mavromoustakos. 3D QSAR/CoMFA and CoMSIA Studies on Antileukemic Steroidal Esters Coupled with Conformationally Flexible Nitrogen Mustards. J. Chem. Info. Model., 2008, 48, 2254-2264.
-
(2008)
J. Chem. Info. Model
, vol.48
, pp. 2254-2264
-
-
Kapou, A.1
Benetis, N.P.2
Durdagi, S.3
Nikolaropoulos, S.4
-
89
-
-
19544394290
-
2D NMR and conformational analysis of a prototype anti-tumour steroidal ester
-
DOI 10.1016/j.jpba.2005.01.012, PII S0731708505000440
-
Kapou, A.; Fousteris, M. A.; Nikolaropoulos, S.; Zervou, M.; Gardadolnik, S. G.; Zoumpoulakis, P.; Kyrikou, I.; Mavromoustakos, T. 2D NMR and conformational analysis of a prototype anti-tumour steroidal ester J. Pharm. Biomed. Anal., 2005, 38, 428-434. (Pubitemid 40733178)
-
(2005)
Journal of Pharmaceutical and Biomedical Analysis
, vol.38
, Issue.3
, pp. 428-434
-
-
Kapou, A.1
Fousteris, M.A.2
Nikolaropoulos, S.S.3
Zervou, M.4
Grdadolnik, S.G.5
Zoumpoulakis, P.6
Kyrikou, I.7
Mavromoustakos, T.8
-
90
-
-
16344379740
-
Effects of steroidal carriers of alkylating agents on the phase transition in DPPC membrane bilayers
-
DOI 10.1016/j.tca.2004.11.023, PII S0040603104005222
-
Kapou, A.; Mavromoustakos, T.; Nikolaropoulos, S. Effects of Steroidal Carriers of Alkylating Agents On DPPC Membrane Bilayers. Thermochim. Acta, 2005, 429, 53-56. (Pubitemid 40466933)
-
(2005)
Thermochimica Acta
, vol.429
, Issue.1
, pp. 53-56
-
-
Kapou, A.1
Nikolaropoulos, S.S.2
Siapi, E.3
Mavromoustakos, T.4
-
91
-
-
79957965240
-
-
Kubinyi, H., Ed.; ESCOM: Leiden
-
Cramer, R. D. I.; Depriest, S.; Patterson, D.; Hecht, P. The developing practice of comparative molecular field analysis. Kubinyi, H., Ed.; ESCOM: Leiden 443, 1993.
-
(1993)
The Developing Practice of Comparative Molecular Field Analysis
, vol.443
-
-
Cramer, R.D.I.1
Depriest, S.2
Patterson, D.3
Hecht, P.4
-
92
-
-
0032568420
-
8-tetrahydrocannabinols
-
DOI 10.1021/jm970277i
-
Papahatjis, D. P.; Kourouli, T.; Abadji, V.; Goutopoulos, A.; Makriyannis. Pharmacophoric requirements for cannabinoid side chains: Multiple bond and C1 '-substituted Delta (8)-tetrahydrocannabinols. J. Med. Chem., 1998, 41, 1195-1200. (Pubitemid 28207395)
-
(1998)
Journal of Medicinal Chemistry
, vol.41
, Issue.7
, pp. 1195-1200
-
-
Papahatjis, D.P.1
Kourouli, T.2
Abadji, V.3
Goutopoulos, A.4
Makriyannis, A.5
-
93
-
-
0038493770
-
Pharmacophoric requirements for the cannabinoid side chain. Probing the cannabinoid receptor subsite at C1′
-
DOI 10.1021/jm020558c
-
Papahatjis, D. P.; Nikas, S. P.; Kourouli, T.; Chari, R.; Xu, W.; Pertwee, R. G.; Makriyannis, A. Pharmacophoric requirements for the cannabinoid side chain. Probing the cannabinoid receptor subsite at C1'. J. Med. Chem., 2003, 46, 3221-3229. (Pubitemid 36842408)
-
(2003)
Journal of Medicinal Chemistry
, vol.46
, Issue.15
, pp. 3221-3229
-
-
Papahatjis, D.P.1
Nikas, S.P.2
Kourouli, T.3
Chari, R.4
Xu, W.5
Pertwee, R.G.6
Makriyannis, A.7
-
94
-
-
32044463312
-
Structural modifications of the cannabinoid side chain towards C3-aryl and 1′,1′-cycloalkyl-1′-cyano cannabinoids
-
DOI 10.1016/j.bmcl.2005.12.026, PII S0960894X05015945
-
Papahatjis, D. P.; Nahmias, V. R.; Andreou, T.; Fan, P.; Makriyannis, A. Structural modifications of the cannabinoid side chain towards C3-aryl and 1',1'-cycloalkyl-1'-cyano cannabinoids. Bioorg. Med. Chem. Lett., 2006, 16, 1616-1620. (Pubitemid 43197533)
-
(2006)
Bioorganic and Medicinal Chemistry Letters
, vol.16
, Issue.6
, pp. 1616-1620
-
-
Papahatjis, D.P.1
Nahmias, V.R.2
Andreou, T.3
Fan, P.4
Makriyannis, A.5
-
95
-
-
0036889622
-
8- tetrahydrocannabinols
-
DOI 10.1016/S0960-894X(02)00785-0, PII S0960894X02007850
-
Papahatjis, D. P.; Nikas, S. P.; Andreou, T.; Makriyannis, A. Novel 1',1'- chain substituted Delta(8)-tetrahydrocannabinols. Bioorg. Med. Chem. Lett., 2002, 12, 3583-3586. (Pubitemid 35346494)
-
(2002)
Bioorganic and Medicinal Chemistry Letters
, vol.12
, Issue.24
, pp. 3583-3586
-
-
Papahatjis, D.P.1
Nikas, S.P.2
Andreou, T.3
Makriyannis, A.4
-
96
-
-
0023889402
-
The conformation of (-)-8- and (-)-8-hydroxy-9-tetrahydrocannabinols and their interactions with model membranes
-
Van der Schyf, C.J.; Mavromoustakos, T,; Makriyannis A. The conformation of (-)-8- and (-)-8-hydroxy-9-tetrahydrocannabinols and their interactions with model membranes. Life Sci., 1988, 42, 2231-2239.
-
(1988)
Life Sci.
, vol.42
, pp. 2231-2239
-
-
Van Der Schyf, C.J.1
Mavromoustakos, T.2
Makriyannis, A.3
-
97
-
-
0028919817
-
Studies of the conformational properties of the cannabinmimetic aminoalkylindole pravadoline using nmr and molecular modeling
-
Mavromoustakos, T.; De-Ping Y.; Theodoropoulou, E.; Makriyannis,A. Studies of the Conformational Properties of the Cannabinmimetic Aminoalkylindole Pravadoline Using NMR and Molecular Modeling. Eur. J. Med. Chem., 1995, 30, 227-234.
-
(1995)
Eur. J. Med. Chem.
, vol.30
, pp. 227-234
-
-
Mavromoustakos, T.1
De-Ping, Y.2
Theodoropoulou, E.3
Makriyannis, A.4
-
98
-
-
3042765859
-
Conformation and bioactivity. Design and discovery of novel antihypertensive drugs
-
DOI 10.2174/1568026043451302
-
Mavromoustakos, T.; Zervou, M.; Zoumpoulakis, P.; Kyrikou, I.; Benetis, N.P.; Polevaya, L.P.; Roumelioti, N.; Giatas, A. Zoga, P. Moutevelis Minakakis, A. Kolocouris, D. Vlahakos, S. Golic Grdadolnik, J. Matsoukas. Conformation and Bioactivity. Design and Discovery of Novel Antihypertensive Drugs. Curr. Top. Med. Chem., 2004, 4, 385-401. (Pubitemid 38854830)
-
(2004)
Current Topics in Medicinal Chemistry
, vol.4
, Issue.4
, pp. 385-401
-
-
Mavromoustakos, T.1
Zervou, M.2
Zoumpoulakis, P.3
Kyrikou, I.4
Benetis, N.P.5
Polevaya, L.6
Roumelioti, P.7
Giatas, N.8
Zoga, A.9
Moutevelis Minakakis, P.10
Kolocouris, A.11
Vlahakos, D.12
Golic Grdadolnik, S.13
Matsoukas, J.14
-
99
-
-
0032897092
-
Structure elucidation and conformational properties of synthetic cannabinoids (-)-2-(6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hydroxy-6H-dibenzo [b,d]pyranyl)-2-hexyl-1,3-dithiolane and its methylated analog
-
DOI 10.1016/S0731-7085(98)00100-9, PII S0731708598001009
-
Mavromoustakos, T.; Theodoropoulou, E.; Zervou, M.; Kourouli, T.; Papahatjis, D. Structure Elucidation and Conformational Properties of synthetic Cannabinoids 2-[6a,7,10,10a-tetrahydro-6,6,9-trimethyl-1-hydroxy- 6H-dibenzo [b,d]pyranyl)-2-hexyl-1,3-dithiolane and its methylated analog. J. Pharmaceut. Biomed., 1999, 18, 947-956. (Pubitemid 29012415)
-
(1999)
Journal of Pharmaceutical and Biomedical Analysis
, vol.18
, Issue.6
, pp. 947-956
-
-
Mavromoustakos, T.1
Theodoropoulou, E.2
Zervou, M.3
Kourouli, T.4
Papahatjis, D.5
-
100
-
-
34250795724
-
The application of 3d-qsar studies for novel cannabinoid ligands substituted at the c1- position of the alkyl side chain on the structural requirements for binding to cannabinoid receptors cb1 and cb2
-
Durdagi, S.; Kapou, A.; Kourouli, T.; Andreou, T.; Nikas, S.P.; Nahmias, V.R.; Papahatjis, D. P.; Papadopoulos, M.G.; Mavromoustakos. T. The Application of 3D-QSAR Studies for Novel Cannabinoid Ligands Substituted at the C1- Position of the Alkyl Side Chain on the Structural Requirements for Binding to Cannabinoid Receptors CB1 and CB2. J. Med. Chem., 2007, 50, 2875-2885.
-
(2007)
J. Med. Chem.
, vol.50
, pp. 2875-2885
-
-
Durdagi, S.1
Kapou, A.2
Kourouli, T.3
Andreou, T.4
Nikas, S.P.5
Nahmias, V.R.6
Papahatjis, D.P.7
Papadopoulos, M.G.8
Mavromoustakos, T.9
-
101
-
-
35848932987
-
Combined 3D QSAR and molecular docking studies to reveal novel cannabinoid ligands with optimum binding activity
-
DOI 10.1016/j.bmcl.2007.10.044, PII S0960894X07012139
-
Durdagi, S.; Papadopoulos, M.; Papahadjis, D.; Mavromoustakos,T. Combined 3D QSAR and Molecular Docking Studies to Reveal Novel Cannabinoid Ligands with Optimum Binding Activity. Bioorg. Med. Chem. Lett., 2007, 17, 6754-6763. (Pubitemid 350061318)
-
(2007)
Bioorganic and Medicinal Chemistry Letters
, vol.17
, Issue.24
, pp. 6754-6763
-
-
Durdagi, S.1
Papadopoulos, M.G.2
Papahatjis, D.P.3
Mavromoustakos, T.4
-
102
-
-
48449083483
-
Comparative molecular dynamics simulations of the potent synthetic classical cannabinoid ligand amg3 in solution and at binding site of the cb1 and cb2 receptors
-
Durdagi, S.; Reis, H.; Papadopoulos, M.G.; Mavromoustakos. T. Comparative Molecular Dynamics Simulations of the Potent Synthetic Classical Cannabinoid Ligand AMG3 in Solution and at Binding Site of the CB1 and CB2 Receptors Bioorg. Med. Chem., 2008, 16, 7377-7387.
-
(2008)
Bioorg. Med. Chem.
, vol.16
, pp. 7377-7387
-
-
Durdagi, S.1
Reis, H.2
Papadopoulos, M.G.3
Mavromoustakos, T.4
-
103
-
-
0025372985
-
Study of the topography of cannabinoids in model membranes using X-ray diffraction
-
DOI 10.1016/0005-2736(90)90363-S
-
Mavromoustakos, T.; Yang, D.P.; Charalambous, A.; Herbette, L.G.; Makriyannis, A. Study of the topography of cannabinoids using x-ray diffraction. Biophys. Biochim. Acta, 1990, 1024, 336-344. (Pubitemid 20182820)
-
(1990)
Biochimica et Biophysica Acta - Biomembranes
, vol.1024
, Issue.2
, pp. 336-344
-
-
Mavromoustakos, T.1
Yang, D.-P.2
Charalambous, A.3
Herbette, L.G.4
Makriyannis, A.5
-
104
-
-
0025748812
-
Small angle x-ray diffraction studies on the topography of cannabinoids in synaptic plasma membranes
-
Mavromoustakos, T.; Yang, D.P.; Broderick, W.; Fournier, D.; Herbette, L.G.; Makriyannis, A. Small Angle X-Ray Diffraction Studies on the Topography of cannabinoids in Synaptic Plasma Membranes. Pharmacol. Biochem. Be., 1991, 40, 547-552.
-
(1991)
Pharmacol. Biochem. Be.
, vol.40
, pp. 547-552
-
-
Mavromoustakos, T.1
Yang, D.P.2
Broderick, W.3
Fournier, D.4
Herbette, L.G.5
Makriyannis, A.6
-
105
-
-
0026500746
-
Amphipathic interactions of cannabinoids with membranes. A comparison of cannabinoids with membranes. A comparison between -8-THC and its O-methyl analog using differential scanning calorimetry, X-ray diffraction and solid state 2HNMR
-
Yang, D.P.; Mavromoustakos, T.; Beshah, K.; Makriyannis, A. Amphipathic interactions of cannabinoids with membranes. A comparison of cannabinoids with membranes. A comparison between -8-THC and its O-methyl analog using differential scanning calorimetry, X-ray diffraction and solid state 2HNMR. Biophys. Biochim. Acta, 1992, 1103, 25-36.
-
(1992)
Biophys. Biochim. Acta
, vol.1103
, pp. 25-36
-
-
Yang, D.P.1
Mavromoustakos, T.2
Beshah, K.3
Makriyannis, A.4
-
106
-
-
0027178979
-
Small angle x-ray diffraction studies of -8-tetrahydrocannabinol and its o-methyl analog in membranes
-
Yang, D.P.; Mavromoustakos, T.; Makriyannis, A. Small Angle X-Ray Diffraction Studies of -8-tetrahydrocannabinol and its O-Methyl Analog in Membranes. Life Sci., 1993, 53, 117-122.
-
(1993)
Life Sci.
, vol.53
, pp. 117-122
-
-
Yang, D.P.1
Mavromoustakos, T.2
Makriyannis, A.3
-
107
-
-
0027268146
-
Topography of tetrahydrocannabinol in model membranes using neutron diffraction
-
DOI 10.1016/0005-2736(93)90070-G
-
Martel, P.; Makriyannis, A.; Mavromoustakos, T.; Kelly, K.; Jeffrey, K.R. Topography of tetrahydrocannabinol in model membranes using neutron diffraction. Biophys. Biochim. Acta, 1993, 1151, 51-58. (Pubitemid 23269771)
-
(1993)
Biochimica et Biophysica Acta - Biomembranes
, vol.1151
, Issue.1
, pp. 51-58
-
-
Martel, P.1
Makriyannis, A.2
Mavromoustakos, T.3
Kelly, K.4
Jeffrey, K.R.5
-
108
-
-
0029151294
-
Small angle x-ray diffraction and differential scanning calorimetric studies on O-methyl-(-)-8- Tetrahydrocannabinol and its 5' iodinated derivative in membrane bilayers
-
Mavromoustakos, T.; Yang, D.P.; Makriyannis, A. Small angle x-ray diffraction and differential scanning calorimetric studies on O-methyl-(-)-8- Tetrahydrocannabinol and its 5' iodinated derivative in membrane bilayers Biochim. Biophys. Acta, 1995, 1237, 183-188.
-
(1995)
Biochim. Biophys. Acta
, vol.1237
, pp. 183-188
-
-
Mavromoustakos, T.1
Yang, D.P.2
Makriyannis, A.3
-
109
-
-
0029884004
-
Studies on the thermotropic effects of cannabinoids on phosphatidylcholine bilayers using differential scanning calorimetry and small angle X-ray diffraction
-
DOI 10.1016/0005-2736(96)00027-2
-
Mavromoustakos, T.; Theodoropoulou, E.; Papahatjis, D.; Kourouli, T.; Yang, D.P.; Trumbore, M.; Makriyannis, A. Studies on the thermotropic effects of cannabinoids on phosphatidylcholine bilayers using differential scanning calorimetry and small angle X-ray diffraction. Biochim. Biophys. Acta, 1996, 1281, 235-244. (Pubitemid 26194116)
-
(1996)
Biochimica et Biophysica Acta - Biomembranes
, vol.1281
, Issue.2
, pp. 235-244
-
-
Mavromoustakos, T.1
Theodoropoulou, E.2
Papahatjis, D.3
Kourouli, T.4
Yang, D.-P.5
Trumbore, M.6
Makriyannis, A.7
-
110
-
-
0030297366
-
Topography and thermotropic properties of cannabinoids in brain sphingomyelin bilayers
-
DOI 10.1016/S0024-3205(96)00548-6, PII S0024320596005486
-
Mavromoustakos, T. D.P. Yang, A. Makriyannis. Topography and thermotropic properties of cannabinoids in brain sphingomyelin bilayer Life Sci., 1996, 59, 1969-1979. (Pubitemid 26390198)
-
(1996)
Life Sciences
, vol.59
, Issue.23
, pp. 1969-1979
-
-
Mavromoustakos, T.1
Yang, D.-P.2
Makriyannis, A.3
-
111
-
-
0031806384
-
31P-nuclear magnetic resonance spectroscopy with differential scanning calorimetry to study cannabinoid-membrane interactions
-
DOI 10.1016/S0009-3084(98)00005-X, PII S000930849800005X
-
Mavromoustakos, T., Theodoropoulou. E. A combined use of 13C-cross polarization/magic angle spinning, 13C- magic angle spinning and 31Pnuclear magnetic spectroscopy with Differential Scanning Calorimetry to study cannabinoid-membrane interactions. Chem. Phys. Lipids, 1998, 92, 37-52. (Pubitemid 28236433)
-
(1998)
Chemistry and Physics of Lipids
, vol.92
, Issue.1
, pp. 37-52
-
-
Mavromoustakos, T.1
Theodoropoulou, E.2
-
112
-
-
0032774901
-
Effects of cannabinoids in membrane bilayers containing cholesterol
-
DOI 10.1016/S0005-2736(99)00106-6, PII S0005273699001066
-
Mavromoustakos, T.; Daliani. I. Effects of Cannabinoids in membrane bilayers containing cholesterol. Biochim. Biophys. Acta, 1999, 1420, 252-265. (Pubitemid 29369036)
-
(1999)
Biochimica et Biophysica Acta - Biomembranes
, vol.1420
, Issue.1-2
, pp. 252-265
-
-
Mavromoustakos, T.1
Daliani, I.2
-
113
-
-
0035815978
-
Differential membrane fluidization by active and inactive cannabinoid analogues
-
DOI 10.1016/S0005-2736(01)00315-7, PII S0005273601003157
-
Mavromoustakos, T.; Papahatjis, D.; Laggner, P. Differential Membrane Fluidization by Active and Inactive Cannabinoid analogs. Biochim. Biophys. Acta, 2001, 1512, 183-190. (Pubitemid 32530765)
-
(2001)
Biochimica et Biophysica Acta - Biomembranes
, vol.1512
, Issue.2
, pp. 183-190
-
-
Mavromoustakos, T.1
Papahatjis, D.2
Laggner, P.3
-
114
-
-
3042762752
-
Efforts to understand the molecular basis of hypertension through drug: Membrane interactions
-
DOI 10.2174/1568026043451339
-
Mavromoustakos, T.; Zoumpoulakis, P.; Kyrikou, I.; Zoga, A.; Siapi, E.; Zervou, M.; Daliani, I.; Dimitriou, D.; Pitsas, A.; Kamoutsis, C.; Laggner, P. Efforts to Understand the Molecular Basis of Hypertension Trough Drug:Membrane Interactions. Curr. Top. Med. Chem., 2004, 4, 445-459. (Pubitemid 38864690)
-
(2004)
Current Topics in Medicinal Chemistry
, vol.4
, Issue.4
, pp. 445-459
-
-
Mavromoustakos, T.1
Zoumpoulakis, I.2
Kyrikou, I.3
Zoga, A.4
Siapi, E.5
Zervou, M.6
Daliani, I.7
Dimitriou, D.8
Pitsas, A.9
Kamoutsis, C.10
Laggner, P.11
-
115
-
-
43949095157
-
2-adrenergic receptor
-
DOI 10.1021/jm800044k
-
Costanzi, S. On the applicability of GPCR homologymodels to computeraided drug discovery:a comparison between in silico and crystal structuresof the -2-adrenergic receptor. J. Med. Chem., 2008, 51, 2907-2914. (Pubitemid 351706019)
-
(2008)
Journal of Medicinal Chemistry
, vol.51
, Issue.10
, pp. 2907-2914
-
-
Costanzi, S.1
-
116
-
-
23944454816
-
Virtual screening of biogenic amine-binding G-protein coupled receptors: Comparative evaluation of protein and ligand-based virtual screening protocols
-
Evers, A.; Hessler, G.; Matter, H.; Klabunde, T. Virtual screening of biogenic amine-binding G-protein coupled receptors: comparative evaluation of protein and ligand-based virtual screening protocols. J. Med. Chem., 2005, 48, 5448-5465.
-
(2005)
J. Med. Chem.
, vol.48
, pp. 5448-5465
-
-
Evers, A.1
Hessler, G.2
Matter, H.3
Klabunde, T.4
-
117
-
-
55549144296
-
3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors G
-
Durdagi, S.; Mavromoustakos, T.; Papadopoulos, M. 3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors G. Bioorg. Med. Chem. Lett., 2008, 18, 6283-6289.
-
(2008)
Bioorg. Med. Chem. Lett.
, vol.18
, pp. 6283-6289
-
-
Durdagi, S.1
Mavromoustakos, T.2
Papadopoulos, M.3
-
118
-
-
55749100817
-
Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations
-
Durdagi, S.; Mavromoustakos, T.; Chronakis, N.; Papadopoulos, M. G. Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations. Bioorg. Med. Chem., 2008, 16, 9957-9974.
-
(2008)
Bioorg. Med. Chem.
, vol.16
, pp. 9957-9974
-
-
Durdagi, S.1
Mavromoustakos, T.2
Chronakis, N.3
Papadopoulos, M.G.4
-
119
-
-
65649094038
-
Nmr and molecular dynamics study of the binding mode of naphthalene-n-sulfonyl-d-glutamic acid derivatives-novel murd ligase inhibitors
-
Simi, M.; Hodoek, M.; Humljan, J.; Kristan, K.; Urleb, U.; Kocjan, D.; GoliGrdadolnik, S. NMR and Molecular Dynamics Study of the Binding Mode of Naphthalene-N-sulfonyl-d-glutamic Acid Derivatives-Novel MurD Ligase Inhibitors. J. Med. Chem., 2009, 52, 2899-2908.
-
(2009)
J. Med. Chem.
, vol.52
, pp. 2899-2908
-
-
Simi, M.1
Hodoek, M.2
Humljan, J.3
Kristan, K.4
Urleb, U.5
Kocjan, D.6
Goligrdadolnik, S.7
-
120
-
-
0034762821
-
Recent advances in the formation of the bacterial peptidoglycan monomer unit
-
DOI 10.1039/a804532a
-
van Heijenoort, J. Recent advances in the formation of the bacterial peptidoglycan monomer unit. Nat. Prod. Rep., 2001, 18, 503-519. (Pubitemid 33016991)
-
(2001)
Natural Product Reports
, vol.18
, Issue.5
, pp. 503-519
-
-
Van Heijenoort, J.1
-
121
-
-
39149083088
-
Cytoplasmic steps of peptidoglycan biosynthesis
-
DOI 10.1111/j.1574-6976.2008.00104.x
-
Barreteau, H.; Kovac, A.; Boniface, A.; Sova, M.; Gobec, S.; Blanot, D. Cytoplasmic steps of peptidoglycan biosynthesis. FEMS Microbiol. Rev., 2008, 32, 168-207. (Pubitemid 351257820)
-
(2008)
FEMS Microbiology Reviews
, vol.32
, Issue.2
, pp. 168-207
-
-
Barreteau, H.1
Kovac, A.2
Boniface, A.3
Sova, M.4
Gobec, S.5
Blanot, D.6
-
122
-
-
34249703449
-
Structural and Functional Characterization of Enantiomeric Glutamic Acid Derivatives as Potential Transition State Analogue Inhibitors of MurD Ligase
-
DOI 10.1016/j.jmb.2007.04.048, PII S0022283607005402
-
Kotnik, M.; Humljan, J.; Contreras-Martel, C.; Oblak, M.; Kristan, K.; Herve, M.; Blanot, D.; Urleb, U.; Gobec, S.; Dessen, A.; -olmajer, T. Structural and functional characterization of enantiomeric glutamic acid derivatives as potential transition state analogue inhibitors of MurD ligase. J. Mol. Biol., 2007, 370, 107-115. (Pubitemid 46830698)
-
(2007)
Journal of Molecular Biology
, vol.370
, Issue.1
, pp. 107-115
-
-
Kotnik, M.1
Humljan, J.2
Contreras-Martel, C.3
Oblak, M.4
Kristan, K.5
Herve, M.6
Blanot, D.7
Urleb, U.8
Gobec, S.9
Dessen, A.10
Solmajer, T.11
-
123
-
-
57349132464
-
Novel naphthalene-n-sulfonyl-d-glutamic acid derivatives as inhibitors of murd, a key peptidoglycan biosynthesis enzyme
-
Humljan, J.; Kotnik, M.; Contreras-Martel, C.; Blanot, D.; Urleb, U.; Dessen, A.; Olmajer, T.; Gobec, S. Novel Naphthalene-N-sulfonyl-D-glutamic Acid Derivatives as Inhibitors of MurD, a Key Peptidoglycan Biosynthesis Enzyme. J. Med. Chem., 2008, 51, 7486-7494.
-
(2008)
J. Med. Chem.
, vol.51
, pp. 7486-7494
-
-
Humljan, J.1
Kotnik, M.2
Contreras-Martel, C.3
Blanot, D.4
Urleb, U.5
Dessen, A.6
Olmajer, T.7
Gobec, S.8
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