-
1
-
-
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 Nat. Rev. Drug Discovery 2005, 4, 649-63 (Pubitemid 41149759)
-
(2005)
Nature Reviews Drug Discovery
, vol.4
, Issue.8
, pp. 649-663
-
-
Schneider, G.1
Fechner, U.2
-
2
-
-
0028380643
-
CAVEAT: A program to facilitate the design of organic molecules
-
Lauri, G.; Bartlett, P. CAVEAT: A program to facilitate the design of organic molecules J. Comput.-Aided Mol. Des. 1994, 8, 51-66
-
(1994)
J. Comput.-Aided Mol. Des.
, vol.8
, pp. 51-66
-
-
Lauri, G.1
Bartlett, P.2
-
3
-
-
1642559332
-
Validation of the SPROUT de novo design program
-
Law, J. M. S.; Fung, D. Y. K.; Zsoldos, Z.; Simon, A.; Szabo, Z.; Csizmadia, I. G.; Johnson, A. P. Validation of the SPROUT de novo design program THEOCHEM 2003, 8463
-
(2003)
THEOCHEM
, pp. 8463
-
-
Law, J.M.S.1
Fung, D.Y.K.2
Zsoldos, Z.3
Simon, A.4
Szabo, Z.5
Csizmadia, I.G.6
Johnson, A.P.7
-
4
-
-
0026813925
-
The computer program LUDI: A new method for the de novo design of enzyme inhibitors
-
Böhm, 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
-
-
Böhm, H.J.1
-
5
-
-
0032196541
-
CombiDOCK: Structure-based combinatorial docking and library design
-
Sun, Y.; Ewing, T. J. A.; Skillman, A. G.; Kuntz, I. D. CombiDOCK: Structure-based combinatorial docking and library design J. Comput.-Aided Mol. Des. 1998, 12, 597-604 (Pubitemid 128512195)
-
(1998)
Journal of Computer-Aided Molecular Design
, vol.12
, Issue.6
, pp. 597-604
-
-
Sun, Y.1
Ewing, T.J.A.2
Skillman, A.G.3
Kuntz, I.D.4
-
6
-
-
0035025191
-
DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
-
DOI 10.1023/A:1011115820450
-
Ewing, T. J.; Makino, S.; Skillman, A. G.; Kuntz, I. D. DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases J. Comput.-Aided Mol. Des. 2001, 15, 411-28 (Pubitemid 32452109)
-
(2001)
Journal of Computer-Aided Molecular Design
, vol.15
, Issue.5
, pp. 411-428
-
-
Ewing, T.J.A.1
Makino, S.2
Skillman, A.G.3
Kuntz, I.D.4
-
7
-
-
0040541621
-
Combinatorial docking and combinatorial chemistry: Design of potent non- peptide thrombin inhibitors
-
DOI 10.1023/A:1008040531766
-
Böhm, H.-J.; Banner, D.; Weber, L. Combinatorial docking and combinatorial chemistry: Design of potent non-peptide thrombin inhibitors J. Comput.-Aided Mol. Des. 1999, 1, 51-56 (Pubitemid 29098942)
-
(1999)
Journal of Computer-Aided Molecular Design
, vol.13
, Issue.1
, pp. 51-56
-
-
Bohm, H.-J.1
Banner, D.W.2
Weber, L.3
-
8
-
-
33947585518
-
Ultrafast de novo docking combining pharmacophores and combinatorics
-
DOI 10.1007/s10822-006-9091-x, Advances in Phatmacophores and 3-D Screening
-
Gastreich, M.; Lilienthal, M.; Briem, H.; Claussen, H. Ultrafast de novo docking combining pharmacophores and combinatorics. J. Comput.-Aided Mol. Des. 2007, 12, 717-734. (Pubitemid 46476942)
-
(2006)
Journal of Computer-Aided Molecular Design
, vol.20
, Issue.12
, pp. 717-734
-
-
Gastreich, M.1
Lilienthal, M.2
Briem, H.3
Claussen, H.4
-
9
-
-
33748652464
-
FLEXNOVO: Structure-based searching in large fragment spaces
-
DOI 10.1002/cmdc.200500102
-
Degen, J.; Rarey, M. FlexNovo: Structure-based searching in large fragment spaces ChemMedChem 2006, 1, 854-68 (Pubitemid 44384546)
-
(2006)
ChemMedChem
, vol.1
, Issue.8
, pp. 854-868
-
-
Degen, J.1
Rarey, M.2
-
10
-
-
36848998994
-
KNOBLE: A knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding
-
DOI 10.1002/anie.200703323
-
Gerlach, C.; Munzel, M.; Baum, B.; Gerber, H. D.; Craan, T.; Diederich, W. E.; Klebe, G. KNOBLE: A knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding Angew. Chem., Int. Ed. Engl. 2007, 46, 9105-9 (Pubitemid 350232778)
-
(2007)
Angewandte Chemie - International Edition
, vol.46
, Issue.47
, pp. 9105-9109
-
-
Gerlach, C.1
Munzel, M.2
Baum, B.3
Gerber, H.-D.4
Craan, T.5
Diederich, W.E.6
Klebe, G.7
-
11
-
-
33744935012
-
From the Similarity Analysis of Protein Cavities to the Functional Classification of Protein Families Using Cavbase
-
DOI 10.1016/j.jmb.2006.04.024, PII S0022283606004724
-
Kuhn, D.; Weskamp, N.; Schmitt, S.; Hüllermeier, E.; Klebe, G. From the similarity analysis of protein cavities to the functional classification of protein families using cavbase J. Mol. Biol. 2006, 359, 1023-44 (Pubitemid 43842050)
-
(2006)
Journal of Molecular Biology
, vol.359
, Issue.4
, pp. 1023-1044
-
-
Kuhn, D.1
Weskamp, N.2
Schmitt, S.3
Hullermeier, E.4
Klebe, G.5
-
12
-
-
58549112609
-
From molecular shape to potent bioactive agents II: Fragment-based de novo design
-
Proschak, E.; Sander, K.; Zettl, H.; Tanrikulu, Y.; Rau, O.; Schneider, P.; Schubert-Zsilavecz, M.; Stark, H.; Schneider, G. From molecular shape to potent bioactive agents II: fragment-based de novo design ChemMedChem 2009, 4, 45-8
-
(2009)
ChemMedChem
, vol.4
, pp. 45-48
-
-
Proschak, E.1
Sander, K.2
Zettl, H.3
Tanrikulu, Y.4
Rau, O.5
Schneider, P.6
Schubert-Zsilavecz, M.7
Stark, H.8
Schneider, G.9
-
13
-
-
33746891508
-
GLARE: A New Approach for Filtering Large Reagent Lists in Combinatorial Library Design Using Product Properties
-
4, 1536-48
-
Truchon, J. F.; Bayly, C. I. GLARE: A New Approach for Filtering Large Reagent Lists in Combinatorial Library Design Using Product Properties. J. Chem. Inf. Model. 2006, 4, 1536-48.
-
(2006)
J. Chem. Inf. Model.
-
-
Truchon, J.F.1
Bayly, C.I.2
-
14
-
-
0000340904
-
Ultrafast algorithm for designing focused combinational arrays
-
Agrafiotis, D. K.; Lobanov, V. S. Ultrafast algorithm for designing focused combinational arrays J. Chem. Inf. Comput. Sci. 2000, 40, 1030-8
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1030-1038
-
-
Agrafiotis, D.K.1
Lobanov, V.S.2
-
15
-
-
20444392742
-
A fast exchange algorithm for designing focused libraries in lead optimization
-
DOI 10.1021/ci049787t
-
Le Bailly de Tilleghem, C.; Beck, B.; Boulanger, B.; Govaerts, B. A fast exchange algorithm for designing focused libraries in lead optimization J Chem Inf Model 2005, 45, 758-767 (Pubitemid 40795179)
-
(2005)
Journal of Chemical Information and Modeling
, vol.45
, Issue.3
, pp. 758-767
-
-
De Tilleghem, C.L.B.1
Beck, B.2
Boulanger, B.3
Govaerts, B.4
-
16
-
-
0032587975
-
Rational combinatorial library design. 3. Simulated annealing guided evaluation (SAGE) of molecular diversity: A novel computational tool for universal library design and database mining
-
Zheng, W.; Cho, S. J.; Waller, C. L.; Tropsha, A. Rational combinatorial library design. 3. Simulated annealing guided evaluation (SAGE) of molecular diversity: a novel computational tool for universal library design and database mining J. Chem. Inf. Comput. Sci. 1999, 39, 738-46
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 738-746
-
-
Zheng, W.1
Cho, S.J.2
Waller, C.L.3
Tropsha, A.4
-
17
-
-
0030831365
-
New Methodology for Profiling Combinatorial Libraries and Screening Sets: Cleaning Up the Design Process with HARPick
-
Good, A. C.; Lewis, R. A. New Methodology for Profiling Combinatorial Libraries and Screening Sets: Cleaning Up the Design Process with HARPick J. Med. Chem. 1997, 40, 3926-3936
-
(1997)
J. Med. Chem.
, vol.40
, pp. 3926-3936
-
-
Good, A.C.1
Lewis, R.A.2
-
19
-
-
0032011973
-
Rational combinatorial library design. 1. Focus-2D: A new approach to the design of targeted combinatorial chemical libraries
-
Zheng, W.; Cho, S. J.; Tropsha, A. Rational combinatorial library design. 1. Focus-2D: A new approach to the design of targeted combinatorial chemical libraries J. Chem. Inf. Model. 1998, 38, 251-258 (Pubitemid 128591242)
-
(1998)
Journal of Chemical Information and Computer Sciences
, vol.38
, Issue.2
, pp. 251-258
-
-
Zheng, W.1
Cho, S.J.2
Tropsha, A.3
-
20
-
-
0033654770
-
PICCOLO: A tool for combinatorial library design via multicriterion optimization
-
Zheng, W.; Hung, S. T.; Saunders, J. T.; Seibel, G. L. PICCOLO: a tool for combinatorial library design via multicriterion optimization Pac. Symp. Biocomput. 2000, 588-599
-
(2000)
Pac. Symp. Biocomput.
, pp. 588-599
-
-
Zheng, W.1
Hung, S.T.2
Saunders, J.T.3
Seibel, G.L.4
-
21
-
-
0034130399
-
De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
-
DOI 10.1023/A:1008184403558
-
Schneider, G.; Lee, M.-L.; Stahl, M.; Schneider, P. De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks J. Comput.-Aided Mol. Des. 2000, 14, 487-494 (Pubitemid 30386823)
-
(2000)
Journal of Computer-Aided Molecular Design
, vol.14
, Issue.5
, pp. 487-494
-
-
Schneider, G.1
Lee, M.-L.2
Stahl, M.3
Schneider, P.4
-
22
-
-
33646265985
-
Flux (1): A virtual synthesis scheme for fragment-based de novo design
-
Fechner, U.; Schneider, G. Flux (1): A virtual synthesis scheme for fragment-based de novo design J. Chem. Inf. Model. 2006, 46, 699-707
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 699-707
-
-
Fechner, U.1
Schneider, G.2
-
23
-
-
49449112269
-
Identification of hits and lead structure candidates with limited resources by adaptive optimization
-
Schuller, A.; Schneider, G. Identification of hits and lead structure candidates with limited resources by adaptive optimization J. Chem. Inf. Model. 2008, 48, 1473-91
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 1473-1491
-
-
Schuller, A.1
Schneider, G.2
-
24
-
-
0029878670
-
Application of genetic algorithms to combinatorial synthesis: A computational approach to lead identification and lead optimization
-
DOI 10.1021/ja953172i
-
Singh, J.; Ator, M. A.; Jaeger, E. P.; Allen, M. P.; Whipple, D. A.; Soloweij, J. E.; Chowdhary, S.; Treasurywala, A. M. Application of genetic algorithms to combinatorial synthesis: A computational approach to lead identification and lead optimization J. Am. Chem. Soc. 1996, 118, 1669-1676 (Pubitemid 26092308)
-
(1996)
Journal of the American Chemical Society
, vol.118
, Issue.7
, pp. 1669-1676
-
-
Singh, J.1
Ator, M.A.2
Jaeger, E.P.3
Allen, M.P.4
Whipple, D.A.5
Soloweij, J.E.6
Chowdhary, S.7
Treasurywala, A.M.8
-
25
-
-
0030815955
-
Designing Combinatorial Library Mixtures Using a Genetic Algorithm
-
Brown, R. D.; Martin, Y. C. Designing Combinatorial Library Mixtures Using a Genetic Algorithm J. Med. Chem. 1997, 40, 2304-2313
-
(1997)
J. Med. Chem.
, vol.40
, pp. 2304-2313
-
-
Brown, R.D.1
Martin, Y.C.2
-
26
-
-
0034240679
-
Designing targeted libraries with genetic algorithms
-
Sheridan, R. P.; SanFeliciano, S. G.; Kearsley, S. K. Designing targeted libraries with genetic algorithms J. Mol. Graph. Model. 2000, 18, 320-34
-
(2000)
J. Mol. Graph. Model.
, vol.18
, pp. 320-334
-
-
Sheridan, R.P.1
Sanfeliciano, S.G.2
Kearsley, S.K.3
-
27
-
-
0029281478
-
PRO-LIGAND: An approach to de novo molecular design. 3. A genetic algorithm for structure refinement
-
Westhead, D. R.; Clark, D. E.; Frenkel, D.; Li, J.; Murray, C. W.; Robson, B.; Waszkowycz, B. PRO-LIGAND: An approach to de novo molecular design. 3. A genetic algorithm for structure refinement J. Comput.-Aided Mol. Des. 1995, 9, 139-48
-
(1995)
J. Comput.-Aided Mol. Des.
, vol.9
, pp. 139-148
-
-
Westhead, D.R.1
Clark, D.E.2
Frenkel, D.3
Li, J.4
Murray, C.W.5
Robson, B.6
Waszkowycz, B.7
-
28
-
-
0036489455
-
Combinatorial library design using a multiobjective genetic algorithm
-
DOI 10.1021/ci010375j
-
Gillet, V. J.; Khatib, W.; Willett, P.; Fleming, P. J.; Green, D. V. Combinatorial library design using a multiobjective genetic algorithm J. Chem. Inf. Comput. Sci. 2002, 42, 375-85 (Pubitemid 35355312)
-
(2002)
Journal of Chemical Information and Computer Sciences
, vol.42
, Issue.2
, pp. 375-385
-
-
Gillet, V.J.1
Khatib, W.2
Willett, P.3
Fleming, P.J.4
Green, D.V.S.5
-
29
-
-
0034085674
-
A genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm
-
DOI 10.1023/A:1008108423895
-
Douguet, D.; Thoreau, E.; Grassy, G.Â. r. A genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm J. Comput.-Aided Mol. Des. 2000, 14, 449-466 (Pubitemid 30386820)
-
(2000)
Journal of Computer-Aided Molecular Design
, vol.14
, Issue.5
, pp. 449-466
-
-
Douguet, D.1
Thoreau, E.2
Grassy, G.3
-
30
-
-
42149174453
-
Fragment-based de Novo Ligand design by multiobjective evolutionary optimization
-
DOI 10.1021/ci700424b
-
Dey, F.; Caflisch, A. Fragment-based de novo ligand design by multiobjective evolutionary optimization J. Chem. Inf. Model. 2008, 48, 679-90 (Pubitemid 351535435)
-
(2008)
Journal of Chemical Information and Modeling
, vol.48
, Issue.3
, pp. 679-690
-
-
Dey, F.1
Caflisch, A.2
-
31
-
-
0031859262
-
Evolutionary combinatorial chemistry: Application of genetic algorithms
-
DOI 10.1016/S1359-6446(98)01219-7, PII S1359644698012197
-
Weber, L. Evolutionary combinatorial chemistry: application of genetic algorithms Angew. Chem., Int. Ed. Engl. 1998, 107, 2 (Pubitemid 28352592)
-
(1998)
Drug Discovery Today
, vol.3
, Issue.8
, pp. 379-385
-
-
Weber, L.1
-
33
-
-
0037777697
-
SYNOPSIS: SYNthesize and OPti mize System in Silico
-
DOI 10.1021/jm030809x
-
Vinkers, H. M.; de Jonge, M. R.; Daeyaert, F. F.; Heeres, J.; Koymans, L. M.; van Lenthe, J. H.; Lewi, P. J.; Timmerman, H.; Van Aken, K.; Janssen, P. A. SYNOPSIS: Synthesize and optimize system in silico J. Med. Chem. 2003, 46, 2765-73 (Pubitemid 36702544)
-
(2003)
Journal of Medicinal Chemistry
, vol.46
, Issue.13
, pp. 2765-2773
-
-
Vinkers, H.M.1
De Jonge, M.R.2
Daeyaert, F.F.D.3
Heeres, J.4
Koymans, L.M.H.5
Van Lenthe, J.H.6
Lewi, P.J.7
Timmerman, H.8
Van Aken, K.9
Janssen, P.A.J.10
-
34
-
-
31444443422
-
ENPDA: An evolutionary structure-based de novo peptide design algorithm
-
DOI 10.1007/s10822-005-9015-1
-
Belda, I.; Madurga, S.; Llora, X.; Martinell, M.; Tarrago, T.; Piqueras, M.; Nicolas, E.; Giralt, E. ENPDA: an evolutionary structure-based de novo peptide design algorithm J. Comput.-Aided Mol. Des. 2005, 19, 585-601 (Pubitemid 43150050)
-
(2005)
Journal of Computer-Aided Molecular Design
, vol.19
, Issue.8
, pp. 585-601
-
-
Belda, I.1
Madurga, S.2
Llora, X.3
Martinell, M.4
Tarrago, T.5
Piqueras, M.G.6
Nicolas, E.7
Giralt, E.8
-
35
-
-
0035570105
-
A genetic algorithm for structure-based de novo design
-
DOI 10.1023/A:1014389729000
-
Pegg, S. C.; Haresco, J. J.; Kuntz, I. D. A genetic algorithm for structure-based de novo design J. Comput.-Aided Mol. Des. 2001, 15, 911-933 (Pubitemid 34218293)
-
(2001)
Journal of Computer-Aided Molecular Design
, vol.15
, Issue.10
, pp. 911-933
-
-
Pegg, S.C.-H.1
Haresco, J.J.2
Kuntz, I.D.3
-
36
-
-
35848947985
-
Tagged fragment method for evolutionary structure-based de novo lead generation and optimization
-
DOI 10.1021/jm070750k
-
Liu, Q.; Masek, B.; Smith, K.; Smith, J. Tagged fragment method for evolutionary structure-based de novo lead generation and optimization J. Med. Chem. 2007, 50, 5392-402 (Pubitemid 350057850)
-
(2007)
Journal of Medicinal Chemistry
, vol.50
, Issue.22
, pp. 5392-5402
-
-
Liu, Q.1
Masek, B.2
Smith, K.3
Smith, J.4
-
37
-
-
0035289779
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
DOI 10.1016/S0169-409X(00)00129-0, PII S0169409X00001290
-
Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug Delivery Rev. 2001, 46, 3-26 (Pubitemid 33653411)
-
(2000)
Advanced Drug Delivery Reviews
, vol.46
, Issue.1-3
, pp. 3-26
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
38
-
-
84884552104
-
-
version 2.0; Molecular Networks: Erlangen, Germany, 2009
-
Sadowski, J.; Schwab, C. H.; Gasteiger, J. CORINA, 3D Structure Generator, version 2.0; Molecular Networks: Erlangen, Germany, 2009.
-
CORINA, 3D Structure Generator
-
-
Sadowski, J.1
Schwab, C.H.2
Gasteiger, J.3
-
39
-
-
33947716119
-
A semiempirical free energy force field with charge-based desolvation
-
Huey, R.; Morris, G. M.; Olson, A. J.; Goodsell, D. S. A semiempirical free energy force field with charge-based desolvation J. Comput. Chem. 2007, 28, 1145-52
-
(2007)
J. Comput. Chem.
, vol.28
, pp. 1145-1152
-
-
Huey, R.1
Morris, G.M.2
Olson, A.J.3
Goodsell, D.S.4
-
40
-
-
0041919542
-
Improved protein-ligand docking using GOLD
-
Verdonk, M. L.; Cole, J. C.; Hartshorn, M. J.; Murray, C. W.; Taylor, R. D. Improved protein-ligand docking using GOLD Proteins 2003, 52, 609-23
-
(2003)
Proteins
, vol.52
, pp. 609-623
-
-
Verdonk, M.L.1
Cole, J.C.2
Hartshorn, M.J.3
Murray, C.W.4
Taylor, R.D.5
-
41
-
-
26444588137
-
CSD-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction
-
DOI 10.1021/jm050436v
-
Velec, H. F.; Gohlke, H.; Klebe, G. DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction J. Med. Chem. 2005, 48, 6296-303 (Pubitemid 41428984)
-
(2005)
Journal of Medicinal Chemistry
, vol.48
, Issue.20
, pp. 6296-6303
-
-
Velec, H.F.G.1
Gohlke, H.2
Klebe, G.3
-
43
-
-
0035374993
-
Self-adaptive genetic algorithms with simulated binary crossover
-
Deb, K.; Beyer, H. G. Self-adaptive genetic algorithms with simulated binary crossover Evol. Comput. 2001, 9, 197-221
-
(2001)
Evol. Comput.
, vol.9
, pp. 197-221
-
-
Deb, K.1
Beyer, H.G.2
-
45
-
-
0031127997
-
Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D
-
Kick, E. K.; Roe, D. C.; Skillman, A. G.; Liu, G.; Ewing, T. J.; Sun, Y.; Kuntz, I. D.; Ellman, J. A. Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D Chem. Biol. 1997, 4, 297-307 (Pubitemid 27235869)
-
(1997)
Chemistry and Biology
, vol.4
, Issue.4
, pp. 297-307
-
-
Kick, E.K.1
Roe, D.C.2
Skillman, A.G.3
Liu, G.4
Ewing, T.J.A.5
Sun, Y.6
Kuntz, I.D.7
Ellman, J.A.8
-
47
-
-
0034608931
-
Rapid and general profiling of protease specificity by using combinatorial fluorogenic substrate libraries
-
DOI 10.1073/pnas.140132697
-
Harris, J. L.; Backes, B. J.; Leonetti, F.; Mahrus, S.; Ellman, J. A.; Craik, C. S. Rapid and general profiling of protease specificity by using combinatorial fluorogenic substrate libraries Proc. Natl. Acad. Sci. U. S. A. 2000, 97, 7754-9 (Pubitemid 30460720)
-
(2000)
Proceedings of the National Academy of Sciences of the United States of America
, vol.97
, Issue.14
, pp. 7754-7759
-
-
Harris, J.L.1
Backes, B.J.2
Leonetti, F.3
Mahrus, S.4
Ellman, J.A.5
Craik, C.S.6
-
49
-
-
77957238961
-
-
v1.5.2
-
MGLTools v1.5.2, 2009, http://mgltools.scripps.edu/.
-
(2009)
MGLTools
-
-
-
50
-
-
77957242943
-
-
CCDC, 2009, http://ccdc.cam.ac.uk/products/life-sciences/gold/case- studies/gold-validation-virtual-screening.
-
(2009)
-
-
-
51
-
-
0004313709
-
-
Chemical Computing Group: Montreal, CA
-
Molecular Operating Environment; Chemical Computing Group: Montreal, CA, 2009.
-
(2009)
Molecular Operating Environment
-
-
-
52
-
-
0035846071
-
Statistical molecular design, parallel synthesis, and biological evaluation of a library of thrombin inhibitors
-
DOI 10.1021/jm010833f
-
Linusson, A.; Gottfries, J.; Olsson, T.; Ornskov, E.; Folestad, S.; Norden, B.; Wold, S. Statistical molecular design, parallel synthesis, and biological evaluation of a library of thrombin inhibitors J. Med. Chem. 2001, 44, 3424-39 (Pubitemid 32947909)
-
(2001)
Journal of Medicinal Chemistry
, vol.44
, Issue.21
, pp. 3424-3439
-
-
Linusson, A.1
Gottfries, J.2
Olsson, T.3
Ornskov, E.4
Folestad, S.5
Norden, B.6
Wold, S.7
-
53
-
-
0024431034
-
The refined 1.9 Å crystal structure of human α-thrombin: Interaction with D-Phe-Pro-Arg chloromethylketone and significance of the Tyr-Pro-Pro-Trp insertion segment
-
Bode, W.; Mayr, I.; Baumann, U.; Huber, R.; Stone, S. R.; Hofsteenge, J. The refined 1.9 Å crystal structure of human α-thrombin: interaction with d -Phe-Pro-Arg chloromethylketone and significance of the Tyr-Pro-Pro-Trp insertion segment EMBO J. 1989, 8, 3467-75 (Pubitemid 19273577)
-
(1989)
EMBO Journal
, vol.8
, Issue.11
, pp. 3467-3475
-
-
Bode, W.1
Mayr, I.2
Baumann, U.3
Huber, R.4
Stone, S.R.5
Hofsteenge, J.6
-
54
-
-
0028209977
-
Crystallographic structures of thrombin complexed with thrombin receptor peptides: Existence of expected and novel binding modes
-
Mathews, I. I.; Padmanabhan, K. P.; Ganesh, V.; Tulinsky, A.; Ishii, M.; Chen, J.; Turck, C. W.; Coughlin, S. R.; Fenton, J. W., 2nd. Crystallographic structures of thrombin complexed with thrombin receptor peptides: existence of expected and novel binding modes Biochemistry 1994, 33, 3266-79 (Pubitemid 24112639)
-
(1994)
Biochemistry
, vol.33
, Issue.11
, pp. 3266-3279
-
-
Mathews, I.I.1
Padmanabhan, K.P.2
Ganesh, V.3
Tulinsky, A.4
-
55
-
-
0030693872
-
Dibasic benzo[b]thiophene derivatives as a novel class of active site- directed thrombin inhibitors. 1. Determination of the serine protease selectivity, structure-activity relationships, and binding orientation
-
DOI 10.1021/jm9704107
-
Sall, D. J.; Bastian, J. A.; Briggs, S. L.; Buben, J. A.; Chirgadze, N. Y.; Clawson, D. K.; Denney, M. L.; Giera, D. D.; Gifford-Moore, D. S.; Harper, R. W.; Hauser, K. L.; Klimkowski, V. J.; Kohn, T. J.; Lin, H. S.; McCowan, J. R.; Palkowitz, A. D.; Smith, G. F.; Takeuchi, K.; Thrasher, K. J.; Tinsley, J. M.; Utterback, B. G.; Yan, S. C.; Zhang, M. Dibasic benzo[ b ]thiophene derivatives as a novel class of active site-directed thrombin inhibitors. 1. Determination of the serine protease selectivity, structure-activity relationships, and binding orientation J. Med. Chem. 1997, 40, 3489-93 (Pubitemid 27465077)
-
(1997)
Journal of Medicinal Chemistry
, vol.40
, Issue.22
, pp. 3489-3493
-
-
Sall, D.J.1
Bastian, J.A.2
Briggs, S.L.3
Buben, J.A.4
Chirgadze, N.Y.5
Clawson, D.K.6
Denney, M.L.7
Giera, D.D.8
Gifford-Moore, D.S.9
Harper, R.W.10
Hauser, K.L.11
Klimkowski, V.J.12
Kohn, T.J.13
Lin, H.-S.14
McCowan, J.R.15
Palkowitz, A.D.16
Smith, G.F.17
Takeuchi, K.18
Thrasher, K.J.19
Tinsley, J.M.20
Utterback, B.G.21
Yan, S.-C.B.22
Zhang, M.23
more..
-
56
-
-
0031050773
-
Molecular design and characterization of an α-thrombin inhibitor containing a novel P1 moiety
-
DOI 10.1021/bi9622231
-
Malikayil, J. A.; Burkhart, J. P.; Schreuder, H. A.; Broersma, R. J., Jr.; Tardif, C.; Kutcher, L. W., 3rd; Mehdi, S.; Schatzman, G. L.; Neises, B.; Peet, N. P. Molecular design and characterization of an α-thrombin inhibitor containing a novel P1 moiety Biochemistry 1997, 36, 1034-40 (Pubitemid 27076363)
-
(1997)
Biochemistry
, vol.36
, Issue.5
, pp. 1034-1040
-
-
Malikayil, J.A.1
Burkhart, J.P.2
Schreuder, H.A.3
Broersma Jr., R.J.4
Tardif, C.5
Kutcher III, L.W.6
Mehdi, S.7
Schatzman, G.L.8
Neises, B.9
Peet, N.P.10
-
57
-
-
20844452733
-
Thrombin inhibitors identified by computer-assisted multiparameter design
-
DOI 10.1073/pnas.0501983102
-
Riester, D.; Wirsching, F.; Salinas, G.; Keller, M.; Gebinoga, M.; Kamphausen, S.; Merkwirth, C.; Goetz, R.; Wiesenfeldt, M.; Sturzebecher, J.; Bode, W.; Friedrich, R.; Thurk, M.; Schwienhorst, A. Thrombin inhibitors identified by computer-assisted multiparameter design Proc. Natl. Acad. Sci. U. S. A. 2005, 102, 8597-602 (Pubitemid 40862781)
-
(2005)
Proceedings of the National Academy of Sciences of the United States of America
, vol.102
, Issue.24
, pp. 8597-8602
-
-
Riester, D.1
Wirsching, F.2
Salinas, G.3
Keller, M.4
Gebinoga, M.5
Kamphausen, S.6
Merkwirth, C.7
Goetz, R.8
Wiesenfeldt, M.9
Sturzebecher, J.10
Bode, W.11
Friedrich, R.12
Thurk, M.13
Schwienhorst, A.14
-
58
-
-
0028784163
-
Two heads are better than one: Crystal structure of the insect derived double domain Kazal inhibitor rhodniin in complex with thrombin
-
van de Locht, A.; Lamba, D.; Bauer, M.; Huber, R.; Friedrich, T.; Kroger, B.; Hoffken, W.; Bode, W. Two heads are better than one: crystal structure of the insect derived double domain Kazal inhibitor rhodniin in complex with thrombin EMBO J. 1995, 14, 5149-57
-
(1995)
EMBO J.
, vol.14
, pp. 5149-5157
-
-
Van De Locht, A.1
Lamba, D.2
Bauer, M.3
Huber, R.4
Friedrich, T.5
Kroger, B.6
Hoffken, W.7
Bode, W.8
|