-
1
-
-
0000460468
-
The Conformational Parameter in Drug Design: The Active Analog Approach
-
Olson EC, Christofersen RE. Eds. Washington: Amer Chem Soc
-
Marshall GR, Barry CD, Bosshard HE, Dammkoehler RA, Dunn DA. The Conformational Parameter in Drug Design: The Active Analog Approach. In: Computer-Assisted Drug Design, Olson EC, Christofersen RE. Eds. Washington: Amer Chem Soc 1979; pp 205-226.
-
(1979)
Computer-Assisted Drug Design
, pp. 205-226
-
-
Marshall, G.R.1
Barry, C.D.2
Bosshard, H.E.3
Dammkoehler, R.A.4
Dunn, D.A.5
-
2
-
-
0024725804
-
ALADDIN: An Integrated Tool for Computer-Assisted Molecular Design and Pharmacophoric Pattern Recognition from Geometric, Steric and Substructure Searching of Three-Dimensional Molecular Structures
-
Van Drie JH,Weininger D Martin YC. ALADDIN: An Integrated Tool for Computer-Assisted Molecular Design and Pharmacophoric Pattern Recognition from Geometric, Steric and Substructure Searching of Three-Dimensional Molecular Structures. J Comp Aided Mol Des 1989; 3: 225-251.
-
(1989)
J. Comp. Aided. Mol. Des.
, vol.3
, pp. 225-251
-
-
Van Drie, J.H.1
Weininger, D.2
Martin, Y.C.3
-
3
-
-
0042448963
-
3D database searching in drug discovery
-
Netsci; www.netsci.org/Science/Cheminform/feature06.html
-
Van Drie JH. 3D Database Searching in Drug Discovery. Netsci 1995; www.netsci.org/Science/Cheminform/feature06.html.
-
(1995)
-
-
Van Drie, J.H.1
-
4
-
-
0030339987
-
An inequality for 3D database searching and its use in evaluating the treatment of conformational flexibility
-
Van Drie JH. An inequality for 3D database searching and its use in evaluating the treatment of conformational flexibility. J Comp Aided Mol Des 1996; 10: 623-631.
-
(1996)
J. Comp. Aided. Mol. Des.
, vol.10
, pp. 623-631
-
-
Van Drie, J.H.1
-
5
-
-
0030639430
-
Strategies for the determination of pharmacophoric 3D database queries
-
Van Drie JH. Strategies for the determination of pharmacophoric 3D database queries. J Comp Aided Mol Des 1997; 11: 39-52.
-
(1997)
J. Comp. Aided. Mol. Des.
, vol.11
, pp. 39-52
-
-
Van Drie, J.H.1
-
6
-
-
0002016068
-
"Shrink-Wrap" Surfaces: A new method for incorporating shape into pharmacophoric 3D database searching
-
Van Drie JH. "Shrink-Wrap" Surfaces: A New Method for Incorporating Shape into Pharmacophoric 3D Database Searching. J Chem Info Comp Sci 1997; 37: 38-42.
-
(1997)
J. Chem. Info. Comp. Sci
, vol.37
, pp. 38-42
-
-
Van Drie, J.H.1
-
7
-
-
0002231779
-
Addressing the challenges of combinatorial chemistry: 3D databases, pharmacophore recognition and beyond
-
Van Drie JH, Nugent RA. Addressing the challenges of combinatorial chemistry: 3D databases, pharmacophore recognition and beyond. SAR and QSAR in Env Res 1998; 9: 1-21.
-
(1998)
SAR and QSAR in Env. Res.
, vol.9
, pp. 1-21
-
-
Van Drie, J.H.1
Nugent, R.A.2
-
8
-
-
0001856638
-
Pharmacophore identification and receptor mapping
-
Wermuth CG, Ed, London: Academic Press
-
H-D. Höltje H-D. Pharmacophore identification and receptor mapping. In The Practice of Medicinal Chemistry, Wermuth CG, Ed, London: Academic Press 1996; pp. 437-458.
-
(1996)
The Practice of Medicinal Chemistry
, pp. 437-458
-
-
Höltje, H.-D.1
-
9
-
-
0002831330
-
Recent Techniques and Applications in Pharmacophore Mapping
-
Charifson P, Ed, New York: Dekker
-
Bures M. Recent Techniques and Applications in Pharmacophore Mapping. In Practical Applications of Computer-Aided Drug Design, Charifson P, Ed, New York: Dekker 1997; pp 39-72.
-
(1997)
Practical Applications of Computer-Aided DrugDesign
, pp. 39-72
-
-
Bures, M.1
-
10
-
-
3242881110
-
Pharmacophore discovery - A critical review
-
Tollenaere JP, Bultinck P, de Winter H. and Langenaeker W, Eds, New York: Dekker, in press
-
Van Drie JH. Pharmacophore discovery - a critical review. In Computational Medicinal Chemistry and Drug Discovery, Tollenaere JP, Bultinck P, de Winter H. and Langenaeker W, Eds, New York: Dekker, in press.
-
Computational Medicinal Chemistry and Drug Discovery
-
-
Van Drie, J.H.1
-
11
-
-
0026642983
-
3D database searching in drug design
-
Martin YC. 3D database searching in drug design. J Med Chem 1992; 35: 2145-54.
-
(1992)
J. Med. Chem.
, vol.35
, pp. 2145-2154
-
-
Martin, Y.C.1
-
12
-
-
0027522358
-
Structure-based discovery of inhibitors of thymidylate synthase
-
Shoichet BK, Stroud RM, Santi DV, Kuntz ID, Perry KM. Structure-based discovery of inhibitors of thymidylate synthase. Science 1993; 259: 1445-50.
-
(1993)
Science
, vol.259
, pp. 1445-1450
-
-
Shoichet, B.K.1
Stroud, R.M.2
Santi, D.V.3
Kuntz, I.D.4
Perry, K.M.5
-
14
-
-
0023751431
-
Comparative molecular field analysis (CoMFA). Effect of shape on binding of steroids to carrier proteins
-
1110
-
Cramer RD, Patterson DE, Bunce JD. Comparative Molecular Field Analysis (CoMFA). Effect of Shape on Binding of Steroids to Carrier Proteins. J Amer Chem Soc 1988; 1110: 5959-67.
-
(1988)
J. Amer. Chem. Soc.
, pp. 5959-5967
-
-
Cramer, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
15
-
-
0028143534
-
Design and synthesis of potent and highly selective thrombin inhibitors
-
Hilpert K, Ackermann J, Banner DW, Gast A, Gubernator K, Hadvary P, et al. Design and synthesis of potent and highly selective thrombin inhibitors. J Med Chem 1994; 37: 3889-901.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 3889-3901
-
-
Hilpert, K.1
Ackermann, J.2
Banner, D.W.3
Gast, A.4
Gubernator, K.5
Hadvary, P.6
-
16
-
-
84986522856
-
Poling: Promoting conformational variation
-
Smellie A, Teig SL, Towbin P. Poling: Promoting conformational variation. J Comp Chem 1995; 16, 171 -87.
-
(1995)
J. Comp. Chem.
, vol.16
, pp. 171-187
-
-
Smellie, A.1
Teig, S.L.2
Towbin, P.3
-
17
-
-
0043162336
-
An internal coordinate monte-carlo method for searching conformational space
-
See also Macromodel 8.0 reference manual, available from Schrodinger, Inc
-
Chang G, Guida W, Still W. An internal coordinate monte-carlo method for searching conformational space. J Amer Chem Soc 1989; 111: 4379-86. See also Macromodel 8.0 reference manual, available from Schrodinger, Inc. http://www.schrodinger.com/docs/mm8.0/pdf/ MMntafn̄ual/MM-Minta.pdf
-
(1989)
J. Amer. Chem. Soc.
, vol.111
, pp. 4379-4386
-
-
Chang, G.1
Guida, W.2
Still, W.3
-
18
-
-
0037571112
-
Merck Molecular Force Field. I. Basis, Form Scope, Parameterization and Performance of MMFF94
-
et seq
-
Halgren TA. Merck Molecular Force Field. I. Basis, Form Scope, Parameterization and Performance of MMFF94. J. Comput Chem 1996; 17: 490-519, et seq.
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 490-519
-
-
Halgren, T.A.1
-
19
-
-
0000945584
-
A comparison of conformational energies calculated by several molecular mechanics methods
-
Gundertofte K, Li1jefors T, Norrby PO, Pettersson I. A Comparison of Conformational Energies Calculated by Several Molecular Mechanics Methods. J Comput Chem 1996; 17: 429-49.
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 429-449
-
-
Gundertofte, K.1
Liljefors, T.2
Norrby, P.O.3
Pettersson, I.4
-
20
-
-
0042448960
-
-
Omega is software based on unpublished methodology, available from Open Eye Scientific Software, www.eyesopen.com
-
Omega is software based on unpublished methodology, available from Open Eye Scientific Software, www.eyesopen.com.
-
-
-
-
21
-
-
0042448962
-
-
ONFORT is software based on unpublished methodology, available from R. S. Pearlman, Univ. of Texas, Austin, TX
-
ONFORT is software based on unpublished methodology, available from R. S. Pearlman, Univ. of Texas, Austin, TX
-
-
-
-
22
-
-
0037194634
-
Toward a pharmacophore for drugs inducing the long QT syndrome: Insights from a CoMFA study of HERG K(+) channel blockers
-
While some aspects of their computational protocol may be disputed, these authors are to be commended for the level of detail they provide about their protocol
-
Cavalli A, Poluzzi E, De Ponti F, Recanatini M. Toward a pharmacophore for drugs inducing the long QT syndrome: insights from a CoMFA study of HERG K(+) channel blockers. J Med Chem 2002; 45: 3844-53. While some aspects of their computational protocol may be disputed, these authors are to be commended for the level of detail they provide about their protocol.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 3844-3853
-
-
Cavalli, A.1
Poluzzi, E.2
De Ponti, F.3
Recanatini, M.4
-
23
-
-
0027930292
-
Compass: Predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark
-
Jain AN, Koile K, Chapman D. Compass: predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark. J Med Chem 1994; 37: 2315-27.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 2315-2327
-
-
Jain, A.N.1
Koile, K.2
Chapman, D.3
-
24
-
-
0023326161
-
A unique geometry of the active site of angiotensin-converting enzyme consistent with structure-activity studies
-
Mayer D, Naylor CB, Motoc I, Marshall GR. A unique geometry of the active site of angiotensin-converting enzyme consistent with structure-activity studies. J Comp Aided Mol Des 1987; 1: 3-16.
-
(1987)
J. Comp. Aided. Mol. Des.
, vol.1
, pp. 3-16
-
-
Mayer, D.1
Naylor, C.B.2
Motoc, I.3
Marshall, G.R.4
-
25
-
-
0041948309
-
-
This database is available from the National Cancer Institute, and represents a collection of drug-like molecules submitted to the NCI for carcinogenicity evaluation
-
This database is available from the National Cancer Institute, and represents a collection of drug-like molecules submitted to the NCI for carcinogenicity evaluation. http://cactus.nci.nih.gov/ncidb2/download.html
-
-
-
-
26
-
-
0042949874
-
-
For example TenBrink RE. Oxazinocarbazoles for the treatment of CNS diseases. US Patent 6,448,397, Sept. 10
-
For example TenBrink RE. Oxazinocarbazoles for the treatment of CNS diseases. US Patent 6,448,397, Sept. 10, 2002
-
(2002)
-
-
-
27
-
-
4243846505
-
Certain aryl-aliphatic and heteroaryl-aliphatic piperazinyl pyrazines and their use n the treatment of serotonin-related diseases
-
US Patent 6,465,467, Oct. 15
-
Nilsson, B. et al. Certain aryl-aliphatic and heteroaryl-aliphatic piperazinyl pyrazines and their use in the treatment of serotonin-related diseases. US Patent 6,465,467, Oct. 15, 2002.
-
(2002)
-
-
Nilsson, B.1
-
28
-
-
84893482610
-
A Solution for the Best Rotation to Relate Two Sets of Vectors
-
Kabsch W. A Solution for the Best Rotation to Relate Two Sets of Vectors. Acta Cryst. 1976; A32, 922-3;
-
(1976)
Acta. Cryst.
, vol.A32
, pp. 922-923
-
-
Kabsch, W.1
-
29
-
-
12944249776
-
A discussion of the solution for the best rotation to relate two sets of vectors
-
Kabsch, W. A discussion of the solution for the best rotation to relate two sets of vectors. Acta Cryst 1978; A34, 827.
-
(1978)
Acta Cryst.
, vol.A34
, pp. 827
-
-
Kabsch, W.1
-
30
-
-
0030823307
-
Dihydrobenzofuran analogues of hallucinogens. 4. Mescaline derivatives
-
Monte AP, Waldman SR, Marona-Lewicka D, Wainscott DB, Nelson DL, Sanders-Bush E, et al. Dihydrobenzofuran analogues of hallucinogens. 4. Mescaline derivatives. J Med Chem 1997; 40: 2997-08;
-
(1997)
J. Med. Chem.
, vol.40
, pp. 2997-3908
-
-
Monte, A.P.1
Waldman, S.R.2
Marona-Lewicka, D.3
Wainscott, D.B.4
Nelson, D.L.5
Sanders-Bush, E.6
-
31
-
-
15144345036
-
Novel and selective 5-HT2C/2B receptor antagonists as potential anxiolytic agents: Synthesis, quantitative structure-activity relationships, and molecular modeling of substituted 1-(3-pyridylcarbamoyl)indolines
-
Bromidge SM, Dabbs S, Davies DT, Duckworth DM, Forbes IT, Ham P, et al. Novel and selective 5-HT2C/2B receptor antagonists as potential anxiolytic agents: synthesis, quantitative structure-activity relationships, and molecular modeling of substituted 1-(3-pyridylcarbamoyl)indolines. J Med Chem 1998; 41: 1598-1612.
-
(1998)
J Med Chem
, vol.41
, pp. 1598-1612
-
-
Bromidge, S.M.1
Dabbs, S.2
Davies, D.T.3
Duckworth, D.M.4
Forbes, I.T.5
Ham, P.6
-
32
-
-
0030027833
-
Synthesis and antibacterial activity of U-100592 and U-100766, two oxazolidinone antibacterial agents for the potential treatment of multidrug-resistant gram-positive bacterial infections
-
Brickner SJ, Hutchinson DK, Barbachyn MR, Manninen PR, Ulanowicz DA, Garmon SA, et al. Synthesis and antibacterial activity of U-100592 and U-100766, two oxazolidinone antibacterial agents for the potential treatment of multidrug-resistant gram-positive bacterial infections. J Med Chem 1996; 39: 673-9.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 673-679
-
-
Brickner, S.J.1
Hutchinson, D.K.2
Barbachyn, M.R.3
Manninen, P.R.4
Ulanowicz, D.A.5
Garmon, S.A.6
-
33
-
-
0041948311
-
-
The allusion is by V. E. Groppi to the "gonzo journalism" of Thompson HS, e.g. Fear and Loathing in Las Vegas, New York: Random House
-
The allusion is by V. E. Groppi to the "gonzo journalism" of Thompson HS, e.g. Fear & Loathing in Las Vegas, New York: Random House, 1973.
-
(1973)
-
-
-
34
-
-
0037061628
-
A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening
-
McGovern SL, Caselli E, Grigorieff N, Shoichet BK. A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening. J Med Chem 2002; 45: 1712-22.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 1712-1722
-
-
McGovern, S.L.1
Caselli, E.2
Grigorieff, N.3
Shoichet, B.K.4
-
35
-
-
0032474873
-
Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices
-
Kubinyi H, Hamprecht FA, Mietzner T. Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices. J Med Chem 1998; 41: 2553-64.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 2553-2564
-
-
Kubinyi, H.1
Hamprecht, F.A.2
Mietzner, T.3
-
38
-
-
0034644135
-
A rapid computational method for lead evolution: Description and application to alpha(I)-adrenergic antagonists
-
Bradley EK, Beroza P, Penzotti JE, Grootenhuis PD, Spellmeyer DC, Miller JL. A rapid computational method for lead evolution: description and application to alpha(I)-adrenergic antagonists. J Med Chem 2000; 43: 2770-4.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 2770-2774
-
-
Bradley, E.K.1
Beroza, P.2
Penzotti, J.E.3
Grootenhuis, P.D.4
Spellmeyer, D.C.5
Miller, J.L.6
-
39
-
-
0031126434
-
A molecular field-based similarity approach to pharmacophoric pattern recognition
-
15
-
Mestres J, Rohrer DC, Maggiora GM. A molecular field-based similarity approach to pharmacophoric pattern recognition. J Mol Graph Model 1997; 15: 114: 15, 103
-
(1997)
J. Mol. Graph. Model
, vol.15
, Issue.114
, pp. 103
-
-
Mestres, J.1
Rohrer, D.C.2
Maggiora, G.M.3
-
40
-
-
0029444383
-
A genetic algorithm for flexible molecular overlay and pharmacophore elucidation
-
Jones G, Willett P, Glen RC. A genetic algorithm for flexible molecular overlay and pharmacophore elucidation. J Comp Aided Mol Des 1995; 9: 532-49.
-
(1995)
J. Comp. Aided. Mol. Des.
, vol.9
, pp. 532-549
-
-
Jones, G.1
Willett, P.2
Glen, R.C.3
-
41
-
-
0035002134
-
Virtual screening: An effective tool for lead structure discovery?
-
Langer T, Hoffmann RD. Virtual screening: an effective tool for lead structure discovery? Curr Pharm Des 2001; 7(7): 509-27.
-
(2001)
Curr. Pharm. Des.
, vol.7
, Issue.7
, pp. 509-527
-
-
Langer, T.1
Hoffmann, R.D.2
-
42
-
-
0036240808
-
A review of molecular modeling approaches to pharmacophore models and structure-activity relationships of ion channel modulators in CNS
-
Li Y, Harte WE. A review of molecular modeling approaches to pharmacophore models and structure-activity relationships of ion channel modulators in CNS. Curr Pharm Des 2002; 8(2): 99-110.
-
(2002)
Curr. Pharm. Des.
, vol.8
, Issue.2
, pp. 99-110
-
-
Li, Y.1
Harte, W.E.2
|