-
1
-
-
13344261467
-
High-throughput screening: Searching for higher productivity
-
Fox, S.; Farr-Jones, S.; Sopchak, L.; Boggs, A.; Comley, J. High-throughput screening: searching for higher productivity. J. Biomol. Screen. 2004, 9, 354-8.
-
(2004)
J. Biomol. Screen
, vol.9
, pp. 354-358
-
-
Fox, S.1
Farr-Jones, S.2
Sopchak, L.3
Boggs, A.4
Comley, J.5
-
2
-
-
21444453119
-
High-throughput screening-driven lead discovery: Meeting the challenges of finding new therapeutics
-
Posner, B. A. High-throughput screening-driven lead discovery: meeting the challenges of finding new therapeutics. Curr. Opin. Drug Discov. Devel. 2005, 8, 487-94.
-
(2005)
Curr. Opin. Drug Discov. Devel
, vol.8
, pp. 487-494
-
-
Posner, B.A.1
-
3
-
-
43049106946
-
High-throughput Screening for Targeted Lead Discovery
-
Hüser. J, Ed, Wiley-VCH: Weinheim, Germany
-
Hüser, J.; Lohrmann, E.; Kalihof, B.; Burkhardt, N.; Brüggemeier, U.; Bechem, M. High-throughput Screening for Targeted Lead Discovery. In High-Throughput Screening in Drug Discovery; Hüser. J., Ed.; Wiley-VCH: Weinheim, Germany, 2006; pp 15-36.
-
(2006)
High-Throughput Screening in Drug Discovery
, pp. 15-36
-
-
Hüser, J.1
Lohrmann, E.2
Kalihof, B.3
Burkhardt, N.4
Brüggemeier, U.5
Bechem, M.6
-
4
-
-
0032872173
-
How many leads from HTS?
-
Lahana, R. How many leads from HTS? Drug Discov. Today 1999, 4, 447-448.
-
(1999)
Drug Discov. Today
, vol.4
, pp. 447-448
-
-
Lahana, R.1
-
5
-
-
0033953576
-
How many leads from HTS? - Comment
-
Ramesha, C. S. How many leads from HTS? - Comment. Drug Discov. Today 2000, 5, 43-44.
-
(2000)
Drug Discov. Today
, vol.5
, pp. 43-44
-
-
Ramesha, C.S.1
-
6
-
-
33748872333
-
-
Carnero, A. High throughput screening in drug discovery. Clin. Transl. Oncol. 2006, 8, 482-90.
-
Carnero, A. High throughput screening in drug discovery. Clin. Transl. Oncol. 2006, 8, 482-90.
-
-
-
-
7
-
-
43049108912
-
-
Ratner, M. L. File Enrichment: The Way Out of Pharma's Productivity Crisis? In Start-Up; Windhover Information, Inc: Norwalk, CT. 2002.
-
Ratner, M. L. File Enrichment: The Way Out of Pharma's Productivity Crisis? In Start-Up; Windhover Information, Inc: Norwalk, CT. 2002.
-
-
-
-
8
-
-
1642401467
-
Pharmaceutical productivity: The imperative for new paradigms
-
Academic Press: New York, Chapter 35, pp
-
Milne, G. M. Pharmaceutical productivity: the imperative for new paradigms. In Annual Reports in Medicinal Chemistry; Academic Press: New York. 2003; Vol. 38. Chapter 35, pp 383-396.
-
(2003)
Annual Reports in Medicinal Chemistry
, vol.38
, pp. 383-396
-
-
Milne, G.M.1
-
9
-
-
43049124886
-
-
Estep, K. File Enrichment and Hit Follow Up: Evolution and Examples. In ALA LabFusion; Boston, MA. 2004.
-
Estep, K. File Enrichment and Hit Follow Up: Evolution and Examples. In ALA LabFusion; Boston, MA. 2004.
-
-
-
-
10
-
-
43049111512
-
Enabling HTS Hit Follow up via Chcmoinformatics, File-Enrichment and Outsourcing
-
MMS Conferencing & Events Ltd, Institute of Physics: London
-
Smith, G. F. Enabling HTS Hit Follow up via Chcmoinformatics, File-Enrichment and Outsourcing. In High Throughput Medicinal Chemisirv II; MMS Conferencing & Events Ltd., Institute of Physics: London, 2006.
-
(2006)
High Throughput Medicinal Chemisirv II
-
-
Smith, G.F.1
-
11
-
-
33745743541
-
Improving Efficiency. To eliminate R&D bottlenecks, drug companies are evaluating all phases of discovery and development and are using novel approaches to speed them up
-
Borman, S. Improving Efficiency. To eliminate R&D bottlenecks, drug companies are evaluating all phases of discovery and development and are using novel approaches to speed them up. Chem. Eng. News 2006, 84, 56-78.
-
(2006)
Chem. Eng. News
, vol.84
, pp. 56-78
-
-
Borman, S.1
-
12
-
-
11144341956
-
Chemical space and biology
-
Dohson, C. M. Chemical space and biology. Nature 2004, 432, 824-8.
-
(2004)
Nature
, vol.432
, pp. 824-828
-
-
Dohson, C.M.1
-
13
-
-
11144320699
-
Navigating chemical space for biology and medicine
-
Lipinski, C.; Hopkins, A. Navigating chemical space for biology and medicine. Nature 2004, 432, 855-61.
-
(2004)
Nature
, vol.432
, pp. 855-861
-
-
Lipinski, C.1
Hopkins, A.2
-
14
-
-
28444498830
-
Charting biologically relevant chemical space: A structural classification of natural products (SCONP)
-
Koch, M. A.; Sehuffenhauer, A.; Seheek, M.; Wetzel, S.; Casaulta, M.; Odermatt, A.; Ertl, P.; Waldmann, H. Charting biologically relevant chemical space: a structural classification of natural products (SCONP). Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 17272-7.
-
(2005)
Proc. Natl. Acad. Sci. U.S.A
, vol.102
, pp. 17272-17277
-
-
Koch, M.A.1
Sehuffenhauer, A.2
Seheek, M.3
Wetzel, S.4
Casaulta, M.5
Odermatt, A.6
Ertl, P.7
Waldmann, H.8
-
15
-
-
33644861784
-
-
Gorse, A. D. Diversity in medicinal chemistry space. Curr. Top. Med. Chem. 2006, 6, 3-18.
-
Gorse, A. D. Diversity in medicinal chemistry space. Curr. Top. Med. Chem. 2006, 6, 3-18.
-
-
-
-
16
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
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. 1997, 23, 3-25.
-
(1997)
Adv. Drug Delivery Rev
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
17
-
-
0346881618
-
Library design practices for success in lead generation with small molecule libraries
-
Goodnow, R. A.; Guba, W.; Haap, W. Library design practices for success in lead generation with small molecule libraries. Comb. Chem. High Throughput Screen, 2003, 6, 649-60.
-
(2003)
Comb. Chem. High Throughput Screen
, vol.6
, pp. 649-660
-
-
Goodnow, R.A.1
Guba, W.2
Haap, W.3
-
18
-
-
0037861156
-
Computational design strategies for combinatorial libraries
-
Rose, S.; Stevens, A. Computational design strategies for combinatorial libraries. Curr. Opin. Chem. Biol. 2003, 7, 331-9.
-
(2003)
Curr. Opin. Chem. Biol
, vol.7
, pp. 331-339
-
-
Rose, S.1
Stevens, A.2
-
19
-
-
4043074225
-
Design of diversity and focused combinatorial libraries in drug discovery
-
Young, S. S.; Ge, N. Design of diversity and focused combinatorial libraries in drug discovery. Curr. Opin. Drug Discov. Devel. 2004, 7, 318-24.
-
(2004)
Curr. Opin. Drug Discov. Devel
, vol.7
, pp. 318-324
-
-
Young, S.S.1
Ge, N.2
-
20
-
-
4243159924
-
Privileged structures: Applications in drug discovery
-
DeSimone, R. W.; Currie, K. S.; Mitchell, S. A.; Darrow, J. W.; Pippin, D. A. Privileged structures: applications in drug discovery. Comb. Chem. High Throughput Screen. 2004, 7, 473-94.
-
(2004)
Comb. Chem. High Throughput Screen
, vol.7
, pp. 473-494
-
-
DeSimone, R.W.1
Currie, K.S.2
Mitchell, S.A.3
Darrow, J.W.4
Pippin, D.A.5
-
21
-
-
33646242741
-
Assessing the scaffold diversity of screening libraries
-
Krier, M.; Bret, G.; Rognan, D. Assessing the scaffold diversity of screening libraries. J. Chem. Inf. Model. 2006, 46, 512-24.
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 512-524
-
-
Krier, M.1
Bret, G.2
Rognan, D.3
-
23
-
-
0842349389
-
Novel technologies for virtual screening
-
Lengauer, T.; Lemmen, C.; Rarey, M.; Zimmermann, M. Novel technologies for virtual screening. Drug Discov. Today 2004, 9, 27-34.
-
(2004)
Drug Discov. Today
, vol.9
, pp. 27-34
-
-
Lengauer, T.1
Lemmen, C.2
Rarey, M.3
Zimmermann, M.4
-
24
-
-
11144323163
-
Virtual screening of chemical libraries
-
Shoichet, B. K. Virtual screening of chemical libraries. Nature 2004, 432, 862-5.
-
(2004)
Nature
, vol.432
, pp. 862-865
-
-
Shoichet, B.K.1
-
26
-
-
33746171676
-
Current status of virtual screening us analysed by target class
-
Stoermer, M. J. Current status of virtual screening us analysed by target class. Med. Chem. 2006, 2, 89-112.
-
(2006)
Med. Chem
, vol.2
, pp. 89-112
-
-
Stoermer, M.J.1
-
27
-
-
33745199815
-
Virtual ligand screening: Strategics, perspectives and limitations
-
Klebe, G. Virtual ligand screening: strategics, perspectives and limitations. Drug Discov. Today 2006, 11, 580-94.
-
(2006)
Drug Discov. Today
, vol.11
, pp. 580-594
-
-
Klebe, G.1
-
29
-
-
0034065350
-
Computational methods for the structural alignment of molecules
-
Lemmen, C.; Lengauer, T. Computational methods for the structural alignment of molecules. J. Comput. Aided Mol. Des. 2000, 14, 215-32.
-
(2000)
J. Comput. Aided Mol. Des
, vol.14
, pp. 215-232
-
-
Lemmen, C.1
Lengauer, T.2
-
30
-
-
10344230435
-
Molecular similarity: A key technique in molecular informatics
-
Bender, A.; Glen, R. C. Molecular similarity: a key technique in molecular informatics. Org. Biomol. Chem. 2004, 2, 3204-18.
-
(2004)
Org. Biomol. Chem
, vol.2
, pp. 3204-3218
-
-
Bender, A.1
Glen, R.C.2
-
31
-
-
33751246188
-
Similarity-based virtual screening using 2D fingerprints
-
Willett, P. Similarity-based virtual screening using 2D fingerprints. Drug Discov. Today 2006, 11, 1046-53.
-
(2006)
Drug Discov. Today
, vol.11
, pp. 1046-1053
-
-
Willett, P.1
-
32
-
-
0030534377
-
Similarity Searching in Databases of Chemical Structures
-
Kenny B. Lipkowitz, D. B. B, Ed, Wiley-VCH: Hoboken, NJ
-
Downs, G. M.; Willett, P. Similarity Searching in Databases of Chemical Structures. In Reviews in Computational Chemistry; Kenny B. Lipkowitz, D. B. B., Ed.; Wiley-VCH: Hoboken, NJ. 2007; pp 1-66.
-
(2007)
Reviews in Computational Chemistry
, pp. 1-66
-
-
Downs, G.M.1
Willett, P.2
-
33
-
-
33847207834
-
Molecular similarity analysis in virtual screening: Foundations, limitations and novel approaches
-
Eckert, H.; Bajorath, J. Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches. Drug Discov. Today 2007, 12, 225-33.
-
(2007)
Drug Discov. Today
, vol.12
, pp. 225-233
-
-
Eckert, H.1
Bajorath, J.2
-
35
-
-
0000892020
-
Clustering of large databases of compounds: Using MDL "Keys" as structural descriptors
-
McGregor, M. J.; Pallai, P. V. Clustering of large databases of compounds: using MDL "Keys" as structural descriptors. J. Chem. Inf. Model. 1997, 37, 443-8.
-
(1997)
J. Chem. Inf. Model
, vol.37
, pp. 443-448
-
-
McGregor, M.J.1
Pallai, P.V.2
-
37
-
-
0033127029
-
Pharmacophore fingerprinting. I. Application to QSAR and focused library design
-
McGregor, M. J.; Muskal, S. M. Pharmacophore fingerprinting. I. Application to QSAR and focused library design. J. Chem. Inf. Model. 1999, 39, 569-74.
-
(1999)
J. Chem. Inf. Model
, vol.39
, pp. 569-574
-
-
McGregor, M.J.1
Muskal, S.M.2
-
38
-
-
0033643235
-
Searching for molecules with similar biological activity: Analysis by fingerprint profiling
-
Godden, J. W.; Xuc, L.; Stahura, F. L.; Bajorath, J. Searching for molecules with similar biological activity: analysis by fingerprint profiling. Pac. Symp. Biocomput. 2000, 566-75.
-
(2000)
Pac. Symp. Biocomput
, pp. 566-575
-
-
Godden, J.W.1
Xuc, L.2
Stahura, F.L.3
Bajorath, J.4
-
39
-
-
0034130399
-
De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
-
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, 487-94.
-
(2000)
J. Comput. Aided Mol. Des
, vol.14
, pp. 487-494
-
-
Schneider, G.1
Lee, M.L.2
Stahl, M.3
Schneider, P.4
-
40
-
-
3242693196
-
Virtual combinatorial chemistry and in silico screening: Efficient tools for lead structure discovery
-
Langer, T.; Wolber, G. Virtual combinatorial chemistry and in silico screening: Efficient tools for lead structure discovery. Pure Appl. Chem. 2004, 76, 991-996.
-
(2004)
Pure Appl. Chem
, vol.76
, pp. 991-996
-
-
Langer, T.1
Wolber, G.2
-
41
-
-
0001252512
-
Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery Research
-
Cramer, R. D.; Patterson, D. E.; Clark, R. D.; Soltanshahi, F.; Lawless, M. S. Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery Research. J. Chem. Inf. Comput. Sci. 1998, 38, 1010-1023.
-
(1998)
J. Chem. Inf. Comput. Sci
, vol.38
, pp. 1010-1023
-
-
Cramer, R.D.1
Patterson, D.E.2
Clark, R.D.3
Soltanshahi, F.4
Lawless, M.S.5
-
42
-
-
0033598416
-
Prospective identification of biologically active structures by topomer shape similarity searching
-
Cramer, R. D.; Poss, M. A.; Hermsmeier, M. A.; Caulfield, T. J.; Kowala, M. C.; Valentine, M. T. Prospective identification of biologically active structures by topomer shape similarity searching. J. Med. Chem. 1999, 42, 3919-33.
-
(1999)
J. Med. Chem
, vol.42
, pp. 3919-3933
-
-
Cramer, R.D.1
Poss, M.A.2
Hermsmeier, M.A.3
Caulfield, T.J.4
Kowala, M.C.5
Valentine, M.T.6
-
43
-
-
0034035557
-
Toward general methods of targeted library design: Topomer shape similarity searching with diverse structures as queries
-
Andrews, K. M.; Cramer, R. D. Toward general methods of targeted library design: topomer shape similarity searching with diverse structures as queries. J. Med. Chem. 2000, 43, 1723-40.
-
(2000)
J. Med. Chem
, vol.43
, pp. 1723-1740
-
-
Andrews, K.M.1
Cramer, R.D.2
-
44
-
-
20344378493
-
A very large diversity space of synthetically accessible compounds for use with drug design programs
-
Nikitin, S.; Zaitseva, N.; Demina, O.; Solovieva, V.; Mazin, E.; Mikhalev, S.; Smolov, M.; Rubinov, A.; Vlasov, P.; Lepikhin, D.; Khachko, D.; Fokin, V.; Queen, C.; Zosimov, V. A very large diversity space of synthetically accessible compounds for use with drug design programs. J. Comput. Aided Mol. Des. 2005, 19, 47-63.
-
(2005)
J. Comput. Aided Mol. Des
, vol.19
, pp. 47-63
-
-
Nikitin, S.1
Zaitseva, N.2
Demina, O.3
Solovieva, V.4
Mazin, E.5
Mikhalev, S.6
Smolov, M.7
Rubinov, A.8
Vlasov, P.9
Lepikhin, D.10
Khachko, D.11
Fokin, V.12
Queen, C.13
Zosimov, V.14
-
45
-
-
0034351499
-
Use of Mnrkush structure analysis techniques for descriptor generation and clustering of large combinatorial libraries
-
Barnard, J. M.; Downs, G. M.; von Scholley-Pfab, A.; Brown, R. D. Use of Mnrkush structure analysis techniques for descriptor generation and clustering of large combinatorial libraries. J. Mol. Graph Model. 2000, 18, 452-63.
-
(2000)
J. Mol. Graph Model
, vol.18
, pp. 452-463
-
-
Barnard, J.M.1
Downs, G.M.2
von Scholley-Pfab, A.3
Brown, R.D.4
-
46
-
-
0032149905
-
Feature trees: A new molecular similarity measure based on tree matching
-
Rarey, M.; Dixon, J. S. Feature trees: a new molecular similarity measure based on tree matching. J. Comput. Aided Mol. Des. 1998, 12, 471-90.
-
(1998)
J. Comput. Aided Mol. Des
, vol.12
, pp. 471-490
-
-
Rarey, M.1
Dixon, J.S.2
-
47
-
-
0034923575
-
Similarity searching in large combinatorial chemistry spaces
-
Rarey, M.; Stahl, M. Similarity searching in large combinatorial chemistry spaces. J. Comput. Aided Mol. Des. 2001, 15, 497-520.
-
(2001)
J. Comput. Aided Mol. Des
, vol.15
, pp. 497-520
-
-
Rarey, M.1
Stahl, M.2
-
48
-
-
34547704655
-
Feature Trees: Theory and Applications from Large-scale Virtual Screening to Data Analysis
-
Thierry Lunger, R. D. H, Ed, Wiley-VCH: Weinheim, Germany
-
Rarey, M.; Hindle, S.; Maass, P.; Metz, G.; Rummey, C.; Zimmermann, M. Feature Trees: Theory and Applications from Large-scale Virtual Screening to Data Analysis. In Pharmacophores and Pharmacophore Searches. Thierry Lunger, R. D. H., Ed.; Wiley-VCH: Weinheim, Germany, 2006; pp 81-116.
-
(2006)
Pharmacophores and Pharmacophore Searches
, pp. 81-116
-
-
Rarey, M.1
Hindle, S.2
Maass, P.3
Metz, G.4
Rummey, C.5
Zimmermann, M.6
-
49
-
-
11144222535
-
Lead hopping. Validation of topomer similarity as a superior predictor of similar biological activities
-
Cramer, R. D.; Jilek, R. J.; Guessregen, S.; Clark, S. J.; Wendt, B.; Clark, R. D. "Lead hopping. Validation of topomer similarity as a superior predictor of similar biological activities. J. Med. Chem. 2004, 47, 6777-91.
-
(2004)
J. Med. Chem
, vol.47
, pp. 6777-6791
-
-
Cramer, R.D.1
Jilek, R.J.2
Guessregen, S.3
Clark, S.J.4
Wendt, B.5
Clark, R.D.6
-
50
-
-
20844436604
-
Measuring CAMD technique performance: A virtual screening case study in the design of validation experiments
-
Good, A. C.; Hermsmeicr, M. A.; Hindle, S. A. Measuring CAMD technique performance: a virtual screening case study in the design of validation experiments. J. Comput. Aided Mol. Des. 2004, 18, 529-36.
-
(2004)
J. Comput. Aided Mol. Des
, vol.18
, pp. 529-536
-
-
Good, A.C.1
Hermsmeicr, M.A.2
Hindle, S.A.3
-
51
-
-
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, 5448-65.
-
(2005)
J. Med. Chem
, vol.48
, pp. 5448-5465
-
-
Evers, A.1
Hessler, G.2
Matter, H.3
Klabunde, T.4
-
52
-
-
27144531318
-
Multiple-Iigand-based virtual screening: Methods and applications of the MTrce approach
-
Hessler, G.; Zimmermann, M.; Matter, H.; Evers, A.; Naumann, T.; Lengauer, T.; Rarey, M. Multiple-Iigand-based virtual screening: methods and applications of the MTrce approach. J. Med. Chem. 2005, 48, 6575-84.
-
(2005)
J. Med. Chem
, vol.48
, pp. 6575-6584
-
-
Hessler, G.1
Zimmermann, M.2
Matter, H.3
Evers, A.4
Naumann, T.5
Lengauer, T.6
Rarey, M.7
-
53
-
-
33646237786
-
Scaffold hopping using clique detection applied to reduced graphs
-
Barker, E. J.; Buttar, D.; Cosgrove, D. A.; Gardiner, E. J.; Kitts, P.; Willett, P.; Gillet, V. J. Scaffold hopping using clique detection applied to reduced graphs. J. Chem. Inf. Model. 2006, 46, 503-11.
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 503-511
-
-
Barker, E.J.1
Buttar, D.2
Cosgrove, D.A.3
Gardiner, E.J.4
Kitts, P.5
Willett, P.6
Gillet, V.J.7
-
54
-
-
33646493006
-
Scaffold-hopping potential of ligand-based similarity concepts
-
Renner, S.; Schneider, G. Scaffold-hopping potential of ligand-based similarity concepts. Chem. Med. Chem. 2006, 1, 181-5.
-
(2006)
Chem. Med. Chem
, vol.1
, pp. 181-185
-
-
Renner, S.1
Schneider, G.2
-
55
-
-
33646261627
-
A knowledge-based weighting approach to ligand-based virtual screening
-
Stiefl, N.; Zaliani, A. A knowledge-based weighting approach to ligand-based virtual screening. J. Chem. Inf. Model. 2006, 46, 587-96.
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 587-596
-
-
Stiefl, N.1
Zaliani, A.2
-
56
-
-
33644862638
-
Scaffold hopping through virtual screening using 2D and 3D similarity descriptors: Ranking, voting, and consensus scoring
-
Zhang, Q.; Muegge, I. Scaffold hopping through virtual screening using 2D and 3D similarity descriptors: ranking, voting, and consensus scoring. J. Med. Chem. 2006, 49, 1536-48.
-
(2006)
J. Med. Chem
, vol.49
, pp. 1536-1548
-
-
Zhang, Q.1
Muegge, I.2
-
57
-
-
34250205540
-
-
Bergmann, R.; Linusson, A.; Zamora, I. SHOP: Scaffold HOPping by GRID-Based Similarity Searches. J. Med. Chem. 2007.
-
Bergmann, R.; Linusson, A.; Zamora, I. SHOP: Scaffold HOPping by GRID-Based Similarity Searches. J. Med. Chem. 2007.
-
-
-
-
58
-
-
33846694819
-
Scaffold selection and scaffold hopping in lead generation: A medicinal chemistry perspective
-
Zhao, H. Scaffold selection and scaffold hopping in lead generation: a medicinal chemistry perspective. Drug Discov. Today 2007, 12, 149-55.
-
(2007)
Drug Discov. Today
, vol.12
, pp. 149-155
-
-
Zhao, H.1
-
59
-
-
34247250737
-
Chemical Fragment Spaces for de novo Design
-
Mauser, H.; Stahl, M. Chemical Fragment Spaces for de novo Design. J. Chem. Inf. Model. 2007, 47, 318-24.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 318-324
-
-
Mauser, H.1
Stahl, M.2
-
60
-
-
0032058905
-
RECAP retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
-
Lewell, X. Q.; Judd, D. B.; Watson, S. P.; Hann, M. M. RECAP retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J. Chem. Inf. Model. 1998, 38, 511-22.
-
(1998)
J. Chem. Inf. Model
, vol.38
, pp. 511-522
-
-
Lewell, X.Q.1
Judd, D.B.2
Watson, S.P.3
Hann, M.M.4
-
61
-
-
0012099309
-
-
WDI
-
WDI. World Drug Index. http://scientific.thomson.com/products/wdi/.
-
World Drug Index
-
-
-
63
-
-
43049090231
-
-
SciTegic. SciTegic Inc., http://www.scitegic.com/.
-
SciTegic Inc
-
-
-
64
-
-
0015966032
-
Experimental antileukemic agents. Coralyne, analogs, and related compounds
-
Zee-Cheng, K. Y.; Pauli, K. D.; Cheng, C. C. Experimental antileukemic agents. Coralyne, analogs, and related compounds. J. Med. Chem. 1974, 17, 347-51.
-
(1974)
J. Med. Chem
, vol.17
, pp. 347-351
-
-
Zee-Cheng, K.Y.1
Pauli, K.D.2
Cheng, C.C.3
-
65
-
-
43049095295
-
Preparation of quinazolines as antitumor agents
-
WO 2000056720, Parker Hughes Institute. St. Paul, MN
-
Uckun, F. M.; Liu, X.-p.; Narla, R. K. Preparation of quinazolines as antitumor agents. WO 2000056720, 2000; Parker Hughes Institute. St. Paul, MN.
-
(2000)
-
-
Uckun, F.M.1
Liu, X.-P.2
Narla, R.K.3
-
66
-
-
43049095817
-
Preparation of quinazolines for micellar pharmaceuticals for treatment of allergy and cancer
-
WO 2000056338, Parker Hughes Institute, St. Paul, MN
-
Yiv, S.; Li, M.; Uckun, F. M. Preparation of quinazolines for micellar pharmaceuticals for treatment of allergy and cancer. WO 2000056338. 2000; Parker Hughes Institute, St. Paul, MN.
-
(2000)
-
-
Yiv, S.1
Li, M.2
Uckun, F.M.3
-
67
-
-
0036748333
-
-
Gebhardt, K.; Schimana, J.; Krastel, P.; Dettner, K.; Rheinheimer, J.; Zeeck, A.; Fiedler, H. P. Endophcnazines A - D, new phenazine antibiotics from the arthropod associated endosymbiont Streptomyces anulatus. l. Taxonomy, fermentation, isolation and biological activities. J. Antibiot. 2002, 55, 794-800.
-
Gebhardt, K.; Schimana, J.; Krastel, P.; Dettner, K.; Rheinheimer, J.; Zeeck, A.; Fiedler, H. P. Endophcnazines A - D, new phenazine antibiotics from the arthropod associated endosymbiont Streptomyces anulatus. l. Taxonomy, fermentation, isolation and biological activities. J. Antibiot. 2002, 55, 794-800.
-
-
-
-
68
-
-
0036749124
-
Endophcnazincs A-D, new phenazine antibiotics from the athropod associated endosymbiont Streptomyces anulatus II. Structure elucidation
-
Krastel, P.; Zeeck, A.; Gebhardt, K.; Fiedler, H. P.; Rheinheimer, J. Endophcnazincs A-D, new phenazine antibiotics from the athropod associated endosymbiont Streptomyces anulatus II. Structure elucidation. J. Antibiot. 2002, 55, 801-6.
-
(2002)
J. Antibiot
, vol.55
, pp. 801-806
-
-
Krastel, P.1
Zeeck, A.2
Gebhardt, K.3
Fiedler, H.P.4
Rheinheimer, J.5
-
69
-
-
33644901060
-
Parallel synthesis of an indole-based library via an iterative Mannich reaction sequence
-
Lindquist, C.; Ersoy, O.; Somfai, P. Parallel synthesis of an indole-based library via an iterative Mannich reaction sequence. Tetrahedron 2006, 62, 3439-3445.
-
(2006)
Tetrahedron
, vol.62
, pp. 3439-3445
-
-
Lindquist, C.1
Ersoy, O.2
Somfai, P.3
-
70
-
-
37049041657
-
Alkaloids of Physostigma Venenosum. Iv. The Synthesis of Eseramine
-
Robinson, B. Alkaloids of Physostigma Venenosum. Iv. The Synthesis of Eseramine. J. Chem. Soc. 1965, 33, 3336-9.
-
(1965)
J. Chem. Soc
, vol.33
, pp. 3336-3339
-
-
Robinson, B.1
-
71
-
-
0024207217
-
Synthesis and anticholinesterase activity of (-)-Nl-norphysostigmine. (-)-eseramine, and other N(l)-substituted analogues of (-)-physnstigmine
-
Yu, Q. S.; Atack, J. R.; Rapoport, S. I.; Brossi, A. Synthesis and anticholinesterase activity of (-)-Nl-norphysostigmine. (-)-eseramine, and other N(l)-substituted analogues of (-)-physnstigmine. J. Med. Chem. 1988, 31, 2297-300.
-
(1988)
J. Med. Chem
, vol.31
, pp. 2297-2300
-
-
Yu, Q.S.1
Atack, J.R.2
Rapoport, S.I.3
Brossi, A.4
-
72
-
-
0037463810
-
Indanyl piperazines as melatonergic MT2 selective agents
-
Mattson, R. J.; Catt, J. D.; Keavy, D.; Sloan, C. P.; Epperson, J.; Gao, Q.; Hodges, D. B.; Iben, L.; Mahle, C. D.; Ryan, E.; Yocea, F. D. Indanyl piperazines as melatonergic MT2 selective agents. Bioorg. Med. Chem. Lett. 2003, 13, 1199-1202.
-
(2003)
Bioorg. Med. Chem. Lett
, vol.13
, pp. 1199-1202
-
-
Mattson, R.J.1
Catt, J.D.2
Keavy, D.3
Sloan, C.P.4
Epperson, J.5
Gao, Q.6
Hodges, D.B.7
Iben, L.8
Mahle, C.D.9
Ryan, E.10
Yocea, F.D.11
-
73
-
-
0342464848
-
Research in the indole series. XVI. 2-Aryltryptamines and homologous amines
-
Julia, M.; Melamed, R.; Gombert, R. Research in the indole series. XVI. 2-Aryltryptamines and homologous amines. Ann. Inst. Pasteur 1965, 109, 343-62.
-
(1965)
Ann. Inst. Pasteur
, vol.109
, pp. 343-362
-
-
Julia, M.1
Melamed, R.2
Gombert, R.3
-
74
-
-
37049120785
-
Aminoalkylation of metal derivatives of indole. II. Coupling of indolylmagnesium iodides with haloalkylamines
-
Ganellin, C. R.; Hollyman, D. R.; Ridley, H. F. Aminoalkylation of metal derivatives of indole. II. Coupling of indolylmagnesium iodides with haloalkylamines. J. Chem. Soc. C 1967, 2220-5.
-
(1967)
J. Chem. Soc. C
, pp. 2220-2225
-
-
Ganellin, C.R.1
Hollyman, D.R.2
Ridley, H.F.3
-
75
-
-
43049113960
-
Quinazolinones for treating coccidiosis
-
US 3320124, American Cyanamid Co
-
Waletzky, E.; Berkelhammer, G.; Kantor, S. Quinazolinones for treating coccidiosis. US 3320124, 1967; American Cyanamid Co.
-
(1967)
-
-
Waletzky, E.1
Berkelhammer, G.2
Kantor, S.3
-
76
-
-
43049102500
-
Anesthetics of carbamic acid series
-
Sekera, A.; Hruby, J.; Vrba, C.; Lebduska, J. Anesthetics of carbamic acid series. Chem. Listy Vedn Prum. 1950, 44, 275-6.
-
(1950)
Chem. Listy Vedn Prum
, vol.44
, pp. 275-276
-
-
Sekera, A.1
Hruby, J.2
Vrba, C.3
Lebduska, J.4
-
77
-
-
33644979347
-
Orphenadrine in the treatment of depression: A preliminary study
-
Robitscher, J. B.; Pulver, S. E. Orphenadrine in the treatment of depression: a preliminary study. Am. J. Psychiatry 1958, 114, 1113-5.
-
(1958)
Am. J. Psychiatry
, vol.114
, pp. 1113-1115
-
-
Robitscher, J.B.1
Pulver, S.E.2
-
78
-
-
0023510869
-
The musearinic antagonists aprophen and benactyzine are noncompetitive inhibitors of the nicotinic acetylcholine receptor
-
Amitai, G.; Herz, J. M.; Bruckstein, R.; Luz-Chapman, S. The musearinic antagonists aprophen and benactyzine are noncompetitive inhibitors of the nicotinic acetylcholine receptor. Mol. Pharmacol. 1987, 32, 678-85.
-
(1987)
Mol. Pharmacol
, vol.32
, pp. 678-685
-
-
Amitai, G.1
Herz, J.M.2
Bruckstein, R.3
Luz-Chapman, S.4
-
79
-
-
0026613543
-
Affinity and selectivity at M2 and M3 muscarinic receptor subtypes of cyclic and open oxygenated analogs of 4-DAMP
-
Tumiatti, V.; Recanatini, M.; Minarini, A.; Melchiorre, C.; Chiarini, A.; Budriesi, R.; Bolognesi, M. L. Affinity and selectivity at M2 and M3 muscarinic receptor subtypes of cyclic and open oxygenated analogs of 4-DAMP. Farmaco 1992, 47, 1133-47.
-
(1992)
Farmaco
, vol.47
, pp. 1133-1147
-
-
Tumiatti, V.1
Recanatini, M.2
Minarini, A.3
Melchiorre, C.4
Chiarini, A.5
Budriesi, R.6
Bolognesi, M.L.7
-
80
-
-
0028785614
-
Design, synthesis and biological activity of some 4-DAMP-related compounds. 3
-
Tumiatti, V.; Spampinato, S.; Recanatini, M.; Minarini, A.; Melchiorre, C.; Chiarini, A.; Budriesi, R. Design, synthesis and biological activity of some 4-DAMP-related compounds. 3. Bioorg. Med. Chem. Lett. 1995, 5, 2325-30.
-
(1995)
Bioorg. Med. Chem. Lett
, vol.5
, pp. 2325-2330
-
-
Tumiatti, V.1
Spampinato, S.2
Recanatini, M.3
Minarini, A.4
Melchiorre, C.5
Chiarini, A.6
Budriesi, R.7
-
81
-
-
43049117649
-
New orally effective blood sugar reducing compounds
-
Ruschig, H.; Korger, G.; Aumuller, W.; Wagner, H.; Weyer, R.; Bander, A.; Scholz, J. New orally effective blood sugar reducing compounds. Arzneim.-Forsch. 1958, 8, 448-54.
-
(1958)
Arzneim.-Forsch
, vol.8
, pp. 448-454
-
-
Ruschig, H.1
Korger, G.2
Aumuller, W.3
Wagner, H.4
Weyer, R.5
Bander, A.6
Scholz, J.7
-
82
-
-
37049040425
-
Formation of cyclic lactams from derivatives of basic amino acids
-
Barrass, B. C.; Elmore, D. T. Formation of cyclic lactams from derivatives of basic amino acids. J. Chem. Soc. 1957, 4830-4.
-
(1957)
J. Chem. Soc
, pp. 4830-4834
-
-
Barrass, B.C.1
Elmore, D.T.2
-
83
-
-
43049137007
-
N-Aeylsulfonamides
-
GB 902881, Merck & Co, Inc
-
N-Aeylsulfonamides. GB 902881, 1962; Merck & Co., Inc.
-
(1962)
-
-
-
84
-
-
33748628266
-
Sulfamidation of 2-Arylaldehydcs and Ketones with Chloramine-T
-
Baumann, T.; Baechle, M.; Braese, S. Sulfamidation of 2-Arylaldehydcs and Ketones with Chloramine-T. Org. Lett. 2006, 8, 3797-3800.
-
(2006)
Org. Lett
, vol.8
, pp. 3797-3800
-
-
Baumann, T.1
Baechle, M.2
Braese, S.3
-
85
-
-
37049057655
-
Peptides. VI. Further studies of the synthesis of peptides through anhydrides of sulfuric acid
-
Clayton, D. W.; Farrington, J. A.; Kenner, G. W.; Turner, J. M. Peptides. VI. Further studies of the synthesis of peptides through anhydrides of sulfuric acid. J. Chem. Soc. 1957, 1398-407.
-
(1957)
J. Chem. Soc
, pp. 1398-1407
-
-
Clayton, D.W.1
Farrington, J.A.2
Kenner, G.W.3
Turner, J.M.4
-
87
-
-
43049103216
-
Tropisetron
-
Tropisetron. Drug Data Rep. 1992, 14, 863.
-
(1992)
Drug Data Rep
, vol.14
, pp. 863
-
-
-
88
-
-
43049099434
-
Granisetron
-
Granisetron. Drug Data Rep. 1990, 12, 519.
-
(1990)
Drug Data Rep
, vol.12
, pp. 519
-
-
-
89
-
-
43049085656
-
-
Drug Data Rep. 1989, 11, 530.
-
(1989)
Drug Data Rep
, vol.11
, pp. 530
-
-
-
90
-
-
43049133352
-
-
Drug Data Rep. 1989, 11, 896.
-
(1989)
Drug Data Rep
, vol.11
, pp. 896
-
-
-
91
-
-
43049086067
-
-
Drug Data Rep. 1991, 13, 469.
-
(1991)
Drug Data Rep
, vol.13
, pp. 469
-
-
-
92
-
-
0032705686
-
Benzimidazole-2-carboxylic acid amides and esters: A new structural class of 5-HT3 ligands
-
Orjales, A.; Alonso-Cires, L.; Lopez-Tudanea, P.; Tapia, I.; Mosquera, R.; Labeaga, L. Benzimidazole-2-carboxylic acid amides and esters: A new structural class of 5-HT3 ligands. Eur. J. Med. Chem. 1999, 34, 415.
-
(1999)
Eur. J. Med. Chem
, vol.34
, pp. 415
-
-
Orjales, A.1
Alonso-Cires, L.2
Lopez-Tudanea, P.3
Tapia, I.4
Mosquera, R.5
Labeaga, L.6
-
93
-
-
43049147745
-
-
Drug Data Rep. 1992, 14, 864.
-
(1992)
Drug Data Rep
, vol.14
, pp. 864
-
-
-
94
-
-
43049103912
-
-
Drug Data Rep. 1992, 14, 54.
-
(1992)
Drug Data Rep
, vol.14
, pp. 54
-
-
-
95
-
-
43049118354
-
-
Drug Data Rep. 1988, 10, 442.
-
(1988)
Drug Data Rep
, vol.10
, pp. 442
-
-
-
96
-
-
0033193582
-
Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules
-
Xue, L.; Godden, J. W.; Bajorath, J. Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules. J. Chem. Inf. Comput. Sci. 1999, 39, 881-886.
-
(1999)
J. Chem. Inf. Comput. Sci
, vol.39
, pp. 881-886
-
-
Xue, L.1
Godden, J.W.2
Bajorath, J.3
-
97
-
-
0035263414
-
Mini-fingerprints Detect Similar Activity of Receptor Ligands Previously Recognized Only by Three-Dimensional Pharmacophore-Based Methods
-
Xue, L.; Stahura, F. L.; Godden, J. W.; Bajorath, J. Mini-fingerprints Detect Similar Activity of Receptor Ligands Previously Recognized Only by Three-Dimensional Pharmacophore-Based Methods. J. Chem. Inf. Comput. Sci. 2001, 41, 394-401.
-
(2001)
J. Chem. Inf. Comput. Sci
, vol.41
, pp. 394-401
-
-
Xue, L.1
Stahura, F.L.2
Godden, J.W.3
Bajorath, J.4
-
98
-
-
0024664539
-
2. Algorithm for Generation of Unique SMILES Notation
-
Weininger, D.; Weininger, A.; Weininger, J. L. SMILES. 2. Algorithm for Generation of Unique SMILES Notation. J. Chem. Inf. Model. 1989, 29, 97-101.
-
(1989)
J. Chem. Inf. Model
, vol.29
, pp. 97-101
-
-
Weininger, D.1
Weininger, A.2
Weininger, J.3
SMILES, L.4
-
99
-
-
0033217178
-
-
Leach, A. R.; Bradshaw, J.; Green, D. V.; Hann, M. M.; Delany, J. J. 3rd. Implementation of a system for reagent selection and library enumeration, profiling, and design. J. Chem. Inf. Model. 1999, 39, 1161-72.
-
Leach, A. R.; Bradshaw, J.; Green, D. V.; Hann, M. M.; Delany, J. J. 3rd. Implementation of a system for reagent selection and library enumeration, profiling, and design. J. Chem. Inf. Model. 1999, 39, 1161-72.
-
-
-
-
100
-
-
31444452744
-
Automatic Generation of 3D-Atomic Coordinates for Organic Molecules
-
Gasteiger, J.; Rudolph, C.; Sadowski, J. Automatic Generation of 3D-Atomic Coordinates for Organic Molecules. Tetrahedron Comput. Method. 1992, 3, 537-547.
-
(1992)
Tetrahedron Comput. Method
, vol.3
, pp. 537-547
-
-
Gasteiger, J.1
Rudolph, C.2
Sadowski, J.3
-
102
-
-
84986533812
-
Hash codes for the identification and classification of molecular structure elements
-
Ihlenfeldt, W. D.; Gasteiger, J. Hash codes for the identification and classification of molecular structure elements. J. Comput. Chem. 1994, 15, 793-813.
-
(1994)
J. Comput. Chem
, vol.15
, pp. 793-813
-
-
Ihlenfeldt, W.D.1
Gasteiger, J.2
-
103
-
-
33748652464
-
FlexNovo: Structure-based searching in large fragment spaces
-
Degen, J.; Rarey, M. FlexNovo: structure-based searching in large fragment spaces. ChemMedChem 2006, 1, 854-68.
-
(2006)
ChemMedChem
, vol.1
, pp. 854-868
-
-
Degen, J.1
Rarey, M.2
|