-
1
-
-
0040914011
-
P-α-π analysis; Method for the correlation of biological activity and chemical structure
-
HANSCH C, FUJITA T: p-α-π analysis; method for the correlation of biological activity and chemical structure. J. Am. Chem. Soc. (1964) 86:1616-1626.
-
(1964)
J. Am. Chem. Soc.
, vol.86
, pp. 1616-1626
-
-
Hansch, C.1
Fujita, T.2
-
2
-
-
0025955807
-
Computer-assisted drug design. Part I. Conditions in the 1980s
-
SNYDER JP: Computer-assisted drug design. Part I. Conditions in the 1980s. Med. Res. Rev. (1991) 11:641-662.
-
(1991)
Med. Res. Rev.
, vol.11
, pp. 641-662
-
-
Snyder, J.P.1
-
3
-
-
33751500769
-
Molecular modeling altering how chemistry is done
-
KRIEGER JH: Molecular modeling altering how chemistry is done. Chem. Eng. News (1991) 69:21-24.
-
(1991)
Chem. Eng. News
, vol.69
, pp. 21-24
-
-
Krieger, J.H.1
-
4
-
-
0025952814
-
New professionals in drug research: The molecular modelists
-
COHEN NC, FURET P, SELE A, TINTELNOT-BLOMLEY M, BACH LH: New professionals in drug research: the molecular modelists. Drug News Perspect. (1991) 4:459-467.
-
(1991)
Drug News Perspect.
, vol.4
, pp. 459-467
-
-
Cohen, N.C.1
Furet, P.2
Sele, A.3
Tintelnot-Blomley, M.4
Bach, L.H.5
-
5
-
-
0040196024
-
Is rational design good for anything?
-
BOYD DB: Is rational design good for anything? ACS Symp. Ser. (1999) 719:346-356.
-
(1999)
ACS Symp Ser.
, vol.719
, pp. 346-356
-
-
Boyd, D.B.1
-
6
-
-
0019252702
-
Structure-activity relationships of antibacterial 6, 7- and 7,8-disubstituted 1-alkyl-1,4-dihydro-4-oxoquinoline-3- carboxylic acids
-
KOGA H, ITOH A, MURAYAMA S, SUZUE S, IRIKURA T: Structure-activity relationships of antibacterial 6,7- and 7,8-disubstituted 1-alkyl-1,4-dihydro-4- oxoquinoline-3- carboxylic acids. J. Med. Chem. (1980) 23:1358-1363.
-
(1980)
J. Med. Chem.
, Issue.23
, pp. 1358-1363
-
-
Koga, H.1
Itoh, A.2
Murayama, S.3
Suzue, S.4
Irikura, T.5
-
7
-
-
0025265568
-
The discovery of potent nonpeptide angiotensin II receptor antagonists: A new class of potent antihypertensives
-
DUNCIA JV, CHIU AT, CARINI DJ et al.: The discovery of potent nonpeptide angiotensin II receptor antagonists: a new class of potent antihypertensives. J. Med. Chem. (1990) 33:1312-1329.
-
(1990)
J. Med. Chem.
, vol.33
, pp. 1312-1329
-
-
Duncia, J.V.1
Chiu, A.T.2
Carini, D.J.3
-
8
-
-
0029095043
-
Computer-aided design and synthesis of 5-substituted tryptamines and their pharmacology at the 5-HT1D receptor: Discovery of compounds with potential anti-migraine properties
-
GLEN RC, MARTIN GR, HILL AP et al.: Computer-aided design and synthesis of 5-substituted tryptamines and their pharmacology at the 5-HT1D receptor: discovery of compounds with potential anti-migraine properties. J. Med. Chem. (1995) 38:3566-3580.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 3566-3580
-
-
Glen, R.C.1
Martin, G.R.2
Hill, A.P.3
-
9
-
-
0007864877
-
Pharmacophore definition using the active analog approach
-
Guner OF (Ed), International University Line, La Jolla, USA
-
BEUSEN DD, MARSHALL GR: Pharmacophore definition using the active analog approach. In: Pharmacophore Perception, Development, and Use in Drug Design. Guner OF (Ed), International University Line, La Jolla, USA (2000):21-45.
-
(2000)
Pharmacophore Perception, Development, and Use in Drug Design
, pp. 21-45
-
-
Beusen, D.D.1
Marshall, G.R.2
-
10
-
-
0028297112
-
Application of the three-dimensional structures of protein target molecules in structure-based drug design
-
GREER J, ERICKSON JW, BALDWIN JJ, VARNEY MD: Application of the three-dimensional structures of protein target molecules in structure-based drug design. J. Med. Chem. (1994) 37:1035-1054.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 1035-1054
-
-
Greer, J.1
Erickson, J.W.2
Baldwin, J.J.3
Varney, M.D.4
-
11
-
-
0027287506
-
Rational design of potent sialidase-based inhibitors of influenza virus replication
-
VON ITZSTEIN M, WU W-Y, KOK GB et al.: Rational design of potent sialidase-based inhibitors of influenza virus replication. Nature (1993) 363:418-423.
-
(1993)
Nature
, vol.363
, pp. 418-423
-
-
Von Itzstein, M.1
Wu, W.-Y.2
Kok, G.B.3
-
12
-
-
0010451871
-
Design and synthesis of amprenavir, a novel HIV protease inhibitor
-
TUNG RD, LIVINGSTON DJ, RAO BG et al.: Design and synthesis of amprenavir, a novel HIV protease inhibitor. Infect. Dis. Ther. (2002) 25:101-118.
-
(2002)
Infect. Dis. Ther.
, vol.25
, pp. 101-118
-
-
Tung, R.D.1
Livingston, D.J.2
Rao, B.G.3
-
13
-
-
10944272809
-
ProPose: A docking engine based on a fully configurable protein-ligand interaction model
-
SEIFERT MHJ, SCHMITT F, HERZ T, KRAMMER B: ProPose: a docking engine based on a fully configurable protein-ligand interaction model. J. Mol. Model. (2004) 10:242-357.
-
(2004)
J. Mol. Model.
, vol.10
, pp. 242-357
-
-
Mhj, S.1
Schmitt, F.2
Herz, T.3
Krammer, B.4
-
14
-
-
18344396088
-
ProPose: Steered virtual screening by simultaneous protein-ligand docking and ligand-ligand alignment
-
SEIFERT MHJ: ProPose: steered virtual screening by simultaneous protein-ligand docking and ligand-ligand alignment. J. Chem. Inf. Model. (2005) 45:449-460.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 449-460
-
-
Mhj, S.1
-
15
-
-
0346256826
-
Discovery of a novel series of DHODH inhibitors by a docking procedure and QSAR refinement
-
LEBAN J, SAEB W, GARCIA G, BAUMGARTNER R, KRAMER B: Discovery of a novel series of DHODH inhibitors by a docking procedure and QSAR refinement. Bioorg. Med. Chem. Lett. (2004) 14:55-58.
-
(2004)
Bioorg. Med. Chem. Lett.
, vol.14
, pp. 55-58
-
-
Leban, J.1
Saeb, W.2
Garcia, G.3
Baumgartner, R.4
Kramer, B.5
-
16
-
-
27944451743
-
Biphenyl-4-ylcarbamoyl thiophene carboxylic acids as potent DHODH inhibitors
-
LEBAN J, KRALIK M, MIES J, BAUMGARTNER R, GASSEN M, TASLER S: Biphenyl-4-ylcarbamoyl thiophene carboxylic acids as potent DHODH inhibitors. Bioorg. Med. Chem. Lett. (2006) 16:267-270.
-
(2006)
Bioorg. Med. Chem. Lett.
, vol.16
, pp. 267-270
-
-
Leban, J.1
Kralik, M.2
Mies, J.3
Baumgartner, R.4
Gassen, M.5
Tasler, S.6
-
17
-
-
33144458560
-
Dual binding mode of a novel series of DHODH inhibitors
-
BAUMGARTNER R, WALLOSCHEK M, KRALIK M et al.: Dual binding mode of a novel series of DHODH inhibitors. J. Med. Chem. (2006) 49:1239-1247.
-
(2006)
J. Med. Chem.
, vol.49
, pp. 1239-1247
-
-
Baumgartner, R.1
Walloschek, M.2
Kralik, M.3
-
18
-
-
33744832614
-
An integrated in silico 3D model-driven discovery of a novel, potent, and selective amidosulfonamide 5-HT1A agonist (PRX-00023) for the treatment of anxiety and depression
-
BECKER OM, DHANOA DS, MARANTZ Y et al.: An integrated in silico 3D model-driven discovery of a novel, potent, and selective amidosulfonamide 5-HT1A agonist (PRX-00023) for the treatment of anxiety and depression. J. Med. Chem. (2006) 49:3116-3135.
-
(2006)
J. Med. Chem.
, vol.49
, pp. 3116-3135
-
-
Becker, O.M.1
Dhanoa, D.S.2
Marantz, Y.3
-
19
-
-
32544452857
-
A critical appraisal of structure-based drug design
-
TINTELNOT-BLOMLEY M, LEWIS RA: A critical appraisal of structure-based drug design. IDrugs (2006) 9:114-118.
-
(2006)
IDrugs
, vol.9
, pp. 114-118
-
-
Tintelnot-Blomley, M.1
Lewis, R.A.2
-
20
-
-
33744826819
-
MolDock: A new technique for high-accuracy molecular docking
-
THOMSEN R, CHRISTENSEN MH: MolDock: a new technique for high-accuracy molecular docking. J. Med. Chem. (2006) 49:3315-3321.
-
(2006)
J. Med. Chem.
, vol.49
, pp. 3315-3321
-
-
Thomsen, R.1
Christensen, M.H.2
-
21
-
-
33746121525
-
New developments and applications of docking and high-throughput docking for drug design and in silico screening
-
FERRERA P, PRIESTLE JP, VANGREVELINGHE E, JACOBY E: New developments and applications of docking and high-throughput docking for drug design and in silico screening. Curr. Comput.-Aided Drug Des. (2006) 2:83-91.
-
(2006)
Curr. Comput.-Aided Drug Des.
, vol.2
, pp. 83-91
-
-
Ferrera, P.1
Priestle, J.P.2
Vangrevelinghe, E.3
Jacoby, E.4
-
22
-
-
0038336897
-
Application and limitations of X-ray crystallographic data in structure-based ligand and drug design
-
DAVIS AM, TEAGUE SJ, KLEYWEGT GJ: Application and limitations of X-ray crystallographic data in structure-based ligand and drug design. Angew. Chem. Int. Ed. Engl. (2003) 42:2718-2736.
-
(2003)
Angew. Chem. Int. Ed. Engl.
, vol.42
, pp. 2718-2736
-
-
Davis, A.M.1
Teague, S.J.2
Kleywegt, G.J.3
-
23
-
-
17044382128
-
Enhancing the accuracy, the efficiency and the scope of free energy simulations
-
RODINGER T, POMES R: Enhancing the accuracy, the efficiency and the scope of free energy simulations. Curr. Opin. Struct. Biol. (2005) 15:164-170.
-
(2005)
Curr. Opin. Struct. Biol.
, vol.15
, pp. 164-170
-
-
Rodinger, T.1
Pomes, R.2
-
24
-
-
33645923414
-
Linear interaction energy models for α-secretase (BACE) inhibitors: Role of van der Waals electrostatic and continuum -solvation terms
-
TOUNGE BA, RAJAMANI R, BAXTER EW, REITZ AB, REYNOLDS CH: Linear interaction energy models for α-secretase (BACE) inhibitors: role of van der Waals, electrostatic, and continuum-solvation terms. J. Mol. Graphics Model (2006) 24:475-484.
-
(2006)
J. Mol. Graphics Model
, vol.24
, pp. 475-484
-
-
Tounge, B.A.1
Rajamani, R.2
Baxter, E.W.3
Reitz, A.B.4
Reynolds, C.H.5
-
25
-
-
13444292556
-
Scoring functions for protein-ligand interactions: A critical perspective
-
SCHULZ-GASCH T, STAHL M: Scoring functions for protein-ligand interactions: a critical perspective. Drug Discov. Today Technol. (2004) 1:231-239.
-
(2004)
Drug Discov. Today Technol.
, vol.1
, pp. 231-239
-
-
Schulz-Gasch, T.1
Stahl, M.2
-
26
-
-
33645860824
-
Integrating molecular design resources within modern drug discovery research: The Roche experience
-
STAHL M, GUBA W, KANSY M: Integrating molecular design resources within modern drug discovery research: the Roche experience. Drug Discov. Today (2006) 11:326-333.
-
(2006)
Drug Discov. Today
, vol.11
, pp. 326-333
-
-
Stahl, M.1
Guba, W.2
Kansy, M.3
-
27
-
-
33646237785
-
Generation and selection of novel estrogen receptor ligands using the de novo structure-based design tool
-
FIRTH-CLARK S, WILLEMS HMG, WILLIAMS A, HARRIS W: Generation and selection of novel estrogen receptor ligands using the de novo structure-based design tool, SkelGen. J. Chem. Inf. Model. (2006) 46:642-647.
-
(2006)
SkelGen. J. Chem. Inf. Model.
, vol.46
, pp. 642-647
-
-
Firth-Clark, S.1
Hmg, W.2
Williams, A.3
Harris, W.4
-
32
-
-
80052397876
-
-
Professor Robert C Glens homepage at the University of Cambridge
-
http://www.ch.cam.ac.uk/staff/rcg.html Professor Robert C Glens homepage at the University of Cambridge (2006).
-
(2006)
-
-
-
33
-
-
80052561824
-
-
http://www.merck.com/finance/annualreport/ar2005/view-report-in-pdf.html Merck annual report (2005).
-
(2005)
Merck Annual Report
-
-
-
34
-
-
80052419403
-
-
http://www.gsk.com/investors/annual-reports.htm GSK annual report (2005).
-
(2005)
GSK Annual Report
-
-
|