-
1
-
-
52049109838
-
Natural products in drug discovery
-
Harvey, A.L. Natural products in drug discovery, Drug Discov. Today 2008, 13, 894-901.
-
(2008)
Drug Discov. Today
, vol.13
, pp. 894-901
-
-
Harvey, A.L.1
-
2
-
-
84876002671
-
Natural products: A continuing source of novel drug leads
-
Cragg, G.M.; Newman, D.J. Natural products: A continuing source of novel drug leads. Biochim. Biophys. Acta 2013, 1830, 3670-3695.
-
(2013)
Biochim. Biophys. Acta
, vol.1830
, pp. 3670-3695
-
-
Cragg, G.M.1
Newman, D.J.2
-
3
-
-
84896724687
-
-
Available online: (accessed on 9 January 2014)
-
MarinLit. Available online: http://www.chem.canterbury.ac.nz/marinlit/ marinlit.shtml (accessed on 9 January 2014).
-
MarinLit
-
-
-
4
-
-
77953685524
-
The odyssey of marine pharmaceuticals: A current pipeline perspective
-
Mayer, A.M.S.; Glaser, K.B.; Cuevas, C.; Jacobs, R.S.; Kem, W.; Little, R.D.; McIntosh, J.; Newman, D.J.; Potts, B.C.; Shuster, D.E. The odyssey of marine pharmaceuticals: A current pipeline perspective. Trends Pharmacol. Sci. 2010, 31, 255-265.
-
(2010)
Trends Pharmacol. Sci.
, vol.31
, pp. 255-265
-
-
Mayer, A.M.S.1
Glaser, K.B.2
Cuevas, C.3
Jacobs, R.S.4
Kem, W.5
Little, R.D.6
McIntosh, J.7
Newman, D.J.8
Potts, B.C.9
Shuster, D.E.10
-
5
-
-
84856406381
-
Lessons from the past and charting the future of marine natural products drug discovery and chemical biology
-
Gerwick, W.H.; Moore, B.S. Lessons from the past and charting the future of marine natural products drug discovery and chemical biology. Chem. Biol. 2012, 19, 85-98.
-
(2012)
Chem. Biol.
, vol.19
, pp. 85-98
-
-
Gerwick, W.H.1
Moore, B.S.2
-
6
-
-
28444498830
-
Charting biologically relevant chemical space: A structural classification of natural products (SCONP)
-
Koch, M.A.; Schuffenhauer, A.; Scheck, 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. USA 2005, 102, 17272-17277.
-
(2005)
Proc. Natl. Acad. Sci. USA
, vol.102
, pp. 17272-17277
-
-
Koch, M.A.1
Schuffenhauer, A.2
Scheck, M.3
Wetzel, S.4
Casaulta, M.5
Odermatt, A.6
Ertl, P.7
Waldmann, H.8
-
7
-
-
39449121965
-
Natural product-likeness score and its application for prioritization of compound libraries
-
Ertl, P.; Roggo, S.; Schuffenhauer, A. Natural product-likeness score and its application for prioritization of compound libraries. J. Chem. Inf. Model. 2008, 46, 68-74.
-
(2008)
J. Chem. Inf. Model.
, vol.46
, pp. 68-74
-
-
Ertl, P.1
Roggo, S.2
Schuffenhauer, A.3
-
8
-
-
80855156740
-
Biology-oriented synthesis
-
Wetzel, S.; Bon, R.S.; Kumar, K.; Waldmann, H. Biology-oriented synthesis. Angew. Chem. Int. Ed. 2011, 50, 10800-10826.
-
(2011)
Angew. Chem. Int. Ed.
, vol.50
, pp. 10800-10826
-
-
Wetzel, S.1
Bon, R.S.2
Kumar, K.3
Waldmann, H.4
-
9
-
-
16244397353
-
SARS-CoV protease inhibitors design using virtual screening method from natural products libraries
-
Liu, B.; Zhou, J. SARS-CoV protease inhibitors design using virtual screening method from natural products libraries. J. Comput. Chem. 2005, 26, 484-490.
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 484-490
-
-
Liu, B.1
Zhou, J.2
-
10
-
-
33748873510
-
Biological activities and 3D QSAR studies of a series of Delisea pulchra (cf. fimbriata) derived natural products
-
Wright, A.D.; de Nys, R.; Angerhofer, C.K.; Pezzuto, J.M.; Gurrath, M. Biological activities and 3D QSAR studies of a series of Delisea pulchra (cf. fimbriata) derived natural products. J. Nat. Prod. 2006, 69, 1180-1187.
-
(2006)
J. Nat. Prod.
, vol.69
, pp. 1180-1187
-
-
Wright, A.D.1
De Nys, R.2
Angerhofer, C.K.3
Pezzuto, J.M.4
Gurrath, M.5
-
11
-
-
76449114341
-
Molecular docking and QSAR of aplyronine A and analogues: Potent inhibitors of actin
-
Hussain, A.; Melville, J.L.; Hirst, J.D. Molecular docking and QSAR of aplyronine A and analogues: Potent inhibitors of actin. J. Comput. Aided Mol. Des. 2010, 24, 1-15.
-
(2010)
J. Comput. Aided Mol. Des.
, vol.24
, pp. 1-15
-
-
Hussain, A.1
Melville, J.L.2
Hirst, J.D.3
-
12
-
-
79952282256
-
Design of semisynthetic analogues and 3D-QSAR study of eunicellin-based diterpenoids as prostate cancer migration and invasion Inhibitors
-
Hassan, H.M.; Elnagar, A.Y.; Khanfar, M.A.; Sallam, A.A.; Mohammed, R.; Shaala, L.A.; Youssef, D.T.A.; Hifnawy, M.S.; El Sayed, K.A. Design of semisynthetic analogues and 3D-QSAR study of eunicellin-based diterpenoids as prostate cancer migration and invasion Inhibitors. Eur. J. Med. Chem. 2011, 46, 1122-1130.
-
(2011)
Eur. J. Med. Chem.
, vol.46
, pp. 1122-1130
-
-
Hassan, H.M.1
Elnagar, A.Y.2
Khanfar, M.A.3
Sallam, A.A.4
Mohammed, R.5
Shaala, L.A.6
Youssef, D.T.A.7
Hifnawy, M.S.8
El Sayed, K.A.9
-
13
-
-
54149092551
-
Evolving trends in the dereplication of natural product extracts: New methodology for rapid, small-scale investigation of natural product extracts
-
Lang, G.; Mayhudin, N.A.; Mitova, M.I.; Sun, L.; van der Sar, S.; Blunt, J.W.; Cole, A.L.J.; Ellis, G.; Laatsch, H.; Munro, M.H.G. Evolving trends in the dereplication of natural product extracts: New methodology for rapid, small-scale investigation of natural product extracts. J. Nat. Prod. 2008, 71, 1595-1599.
-
(2008)
J. Nat. Prod.
, vol.71
, pp. 1595-1599
-
-
Lang, G.1
Mayhudin, N.A.2
Mitova, M.I.3
Sun, L.4
Van Der Sar, S.5
Blunt, J.W.6
Cole, A.L.J.7
Ellis, G.8
Laatsch, H.9
Munro, M.H.G.10
-
14
-
-
33845405132
-
-
University of Canterbury: Christchurch, New Zealand; University of Göttingen: Göttingen, Germany
-
AntiMarin Database; Blunt, J.W., Munro, M.H.G., Laatsch, H., Eds.; University of Canterbury: Christchurch, New Zealand; University of Göttingen: Göttingen, Germany, 2007.
-
(2007)
AntiMarin Database
-
-
Blunt, J.W.1
Munro, M.H.G.2
Laatsch, H.3
-
15
-
-
84896730674
-
-
AntiBase Home Page. Available online: (accessed on 9 January 2014)
-
AntiBase Home Page. Available online: http://wwwuser.gwdg.de/~hlaatsc/ antibase.htm (accessed on 9 January 2014).
-
-
-
-
16
-
-
19644393308
-
Bioactive microbial metabolites
-
Bérdy, J. Bioactive microbial metabolites. J. Antibiot. 2005, 58, 1-26.
-
(2005)
J. Antibiot.
, vol.58
, pp. 1-26
-
-
Bérdy, J.1
-
17
-
-
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 Deliv. Rev. 1997, 23, 3-25.
-
(1997)
Adv. Drug Deliv. Rev.
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
18
-
-
0020381198
-
Deoxy derivatives of butirosin A and 5′-amino-5′- deoxybutirosin A, aminoglycoside antibiotics resistant to bacterial 3′-phosphorylative enzymatic inactivation. Synthesis and NMR studies
-
Woo, P.W.K.; Haskell, T.H. Deoxy derivatives of butirosin A and 5′-amino-5′-deoxybutirosin A, aminoglycoside antibiotics resistant to bacterial 3′-phosphorylative enzymatic inactivation. Synthesis and NMR studies. J. Antibiot. 1982, 35, 692-702.
-
(1982)
J. Antibiot.
, vol.35
, pp. 692-702
-
-
Woo, P.W.K.1
Haskell, T.H.2
-
19
-
-
0032920402
-
Aminoglycosides: Activity and resistance
-
Mingeot-Leclercq, M.-P.; Glupczynski, Y.; Tulkens, P.M. Aminoglycosides: Activity and resistance. Antimicrob. Agents Chemother. 1999, 43, 727-737.
-
(1999)
Antimicrob. Agents Chemother.
, vol.43
, pp. 727-737
-
-
Mingeot-Leclercq, M.-P.1
Glupczynski, Y.2
Tulkens, P.M.3
-
20
-
-
0027479424
-
Genistein arrests cell cycle progression at G2-M
-
Matsukawa, Y.; Marui, N.; Sakai, T.; Satomi, Y.; Yoshida, M.; Matsumoto, K.; Nishino, H.; Aoike, A. Genistein arrests cell cycle progression at G2-M. Cancer Res. 1993, 53, 1328-1331.
-
(1993)
Cancer Res.
, vol.53
, pp. 1328-1331
-
-
Matsukawa, Y.1
Marui, N.2
Sakai, T.3
Satomi, Y.4
Yoshida, M.5
Matsumoto, K.6
Nishino, H.7
Aoike, A.8
-
21
-
-
0028568011
-
Antitumor triterpenes from medicinal plants
-
Ryu, S.; Choi, S.U.; Lee, C.O.; Lee, S.H.; Ahn, J.W.; Zee, O.P. Antitumor triterpenes from medicinal plants. Arch. Pharm. Res. 1994, 17, 42-44.
-
(1994)
Arch. Pharm. Res.
, vol.17
, pp. 42-44
-
-
Ryu, S.1
Choi, S.U.2
Lee, C.O.3
Lee, S.H.4
Ahn, J.W.5
Zee, O.P.6
-
22
-
-
0032516686
-
Estrogenic and antiproliferative activities on MCF-7 human breast cancer cells by flavonoids
-
Le Bail, J.C.; Varnat, F.; Nicolas, J.C.; Habrioux, G. Estrogenic and antiproliferative activities on MCF-7 human breast cancer cells by flavonoids. Cancer Lett. 1998, 130, 209-216.
-
(1998)
Cancer Lett.
, vol.130
, pp. 209-216
-
-
Le Bail, J.C.1
Varnat, F.2
Nicolas, J.C.3
Habrioux, G.4
-
23
-
-
0027089920
-
Growth inhibitory effects of bioflavonoids and related compounds on human leukemic CEM-C1 and CEM-C7 cells
-
Post, J.F.M.; Varma, R.S. Growth inhibitory effects of bioflavonoids and related compounds on human leukemic CEM-C1 and CEM-C7 cells. Cancer Lett. 1992, 67, 207-213.
-
(1992)
Cancer Lett.
, vol.67
, pp. 207-213
-
-
Post, J.F.M.1
Varma, R.S.2
-
24
-
-
0041829151
-
Cytotoxic effect of Plantago spp. on cancer cell lines
-
Gálvez, M.; Martín-Cordero, C.; López-Lázaro, M.; Cortés, F.; Ayuso, M.J. Cytotoxic effect of Plantago spp. on cancer cell lines. J. Ethnopharmacol. 2003, 88, 125-130.
-
(2003)
J. Ethnopharmacol.
, vol.88
, pp. 125-130
-
-
Gálvez, M.1
Martín-Cordero, C.2
López-Lázaro, M.3
Cortés, F.4
Ayuso, M.J.5
-
25
-
-
0025923674
-
Cortinarins in Cortinarius speciosissimus? A critical revision
-
Matthies, L.; Laatsch, H. Cortinarins in Cortinarius speciosissimus? A critical revision. Experientia 1991, 47, 634-640.
-
(1991)
Experientia
, vol.47
, pp. 634-640
-
-
Matthies, L.1
Laatsch, H.2
-
26
-
-
80053506739
-
Enhancement of carboplatin-mediated lung cancer cell killing by simultaneous disruption of glutathione and thioredoxin metabolism
-
Fath, M.A.; Ahmad, I.M.; Smith, C.J.; Spence, J.; Spitz, D.R. Enhancement of carboplatin-mediated lung cancer cell killing by simultaneous disruption of glutathione and thioredoxin metabolism. Clin. Cancer Res. 2011, 17, 6206-6217.
-
(2011)
Clin. Cancer Res.
, vol.17
, pp. 6206-6217
-
-
Fath, M.A.1
Ahmad, I.M.2
Smith, C.J.3
Spence, J.4
Spitz, D.R.5
-
27
-
-
34147144071
-
Microbiaeratin, a new natural indole alkaloid from a microbispora aerata strain, isolated from Livingston Island, Antarctica
-
Ivanova, V.; Kolarova, M.; Aleksieva, K.; Gräfe, U.; Dahse, H.-M.; Laatsch, H. Microbiaeratin, a new natural indole alkaloid from a microbispora aerata strain, isolated from Livingston Island, Antarctica. Prep. Biochem. Biotechnol. 2007, 37, 161-168.
-
(2007)
Prep. Biochem. Biotechnol.
, vol.37
, pp. 161-168
-
-
Ivanova, V.1
Kolarova, M.2
Aleksieva, K.3
Gräfe, U.4
Dahse, H.-M.5
Laatsch, H.6
-
28
-
-
80054972815
-
Photosensitization reactions in vitro and in vivo
-
Kruft, B.I.; Greer, A. Photosensitization reactions in vitro and in vivo. Photochem. Photobiol. 2011, 87, 1204-1213.
-
(2011)
Photochem. Photobiol.
, vol.87
, pp. 1204-1213
-
-
Kruft, B.I.1
Greer, A.2
-
29
-
-
73449131956
-
Antitumor compounds from marine actinomycetes
-
Olano, C.; Méndez, C.; Salas, J.A. Antitumor compounds from marine actinomycetes. Mar. Drugs 2009, 7, 210-248.
-
(2009)
Mar. Drugs
, vol.7
, pp. 210-248
-
-
Olano, C.1
Méndez, C.2
Salas, J.A.3
-
30
-
-
48849112883
-
Synthesis of eudistomin C and E: Improved preparation of the indole unit
-
Yamagishi, H.; Matsumoto, K.; Iwasaki, K.; Miyazaki, T.; Yokoshima, S.; Tokuyama, H.; Fukuyama, T. Synthesis of eudistomin C and E: Improved preparation of the indole unit. Org. Lett. 2008, 10, 2369-2372.
-
(2008)
Org. Lett.
, vol.10
, pp. 2369-2372
-
-
Yamagishi, H.1
Matsumoto, K.2
Iwasaki, K.3
Miyazaki, T.4
Yokoshima, S.5
Tokuyama, H.6
Fukuyama, T.7
-
31
-
-
45249117900
-
Aurocitrin and related metabolites from the wood-decay fungus Hypocrea sp
-
Berkaew, P.; Soonthornchareonnon, N.; Salasawadee, K.; Chanthaket, R.; Isaka, M. Aurocitrin and related metabolites from the wood-decay fungus Hypocrea sp. J. Nat. Prod. 2008, 71, 902-904.
-
(2008)
J. Nat. Prod.
, vol.71
, pp. 902-904
-
-
Berkaew, P.1
Soonthornchareonnon, N.2
Salasawadee, K.3
Chanthaket, R.4
Isaka, M.5
-
32
-
-
84896736348
-
-
Web Page. Available online: (accessed on 12 November 2013)
-
PubChem Bioassay Web Page. Cerulomycin - Compound Summary. Available online: http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=5381230 (accessed on 12 November 2013).
-
Cerulomycin - Compound Summary
-
-
-
33
-
-
84896700624
-
-
Web Page. Available online: (accessed on 12 November 2013)
-
PubChem Bioassay Web Page. Pyrrolnitrin - Compound Summary. Available online: http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=13916 (accessed on 12 November 2013).
-
Pyrrolnitrin - Compound Summary
-
-
-
34
-
-
0031954016
-
5-Lipoxygenase and cyclooxygenase-1 inhibitory active compounds from atractylodes lancea
-
Resch, M.; Steigel, A.; Chen, Z.-l.; Bauer, R. 5-Lipoxygenase and cyclooxygenase-1 inhibitory active compounds from atractylodes lancea. J. Nat. Prod. 1998, 61, 347-350.
-
(1998)
J. Nat. Prod.
, vol.61
, pp. 347-350
-
-
Resch, M.1
Steigel, A.2
Chen, Z.-L.3
Bauer, R.4
-
35
-
-
78651391894
-
Free radicals, antioxidants and functional foods: Impact on human health
-
Lobo, V.; Patil, A.; Phatak, A.; Chandra, N. Free radicals, antioxidants and functional foods: Impact on human health. Phcog. Rev. 2010, 4, 118-126.
-
(2010)
Phcog. Rev.
, vol.4
, pp. 118-126
-
-
Lobo, V.1
Patil, A.2
Phatak, A.3
Chandra, N.4
-
36
-
-
49049119070
-
Isolation, structure elucidation, and synthesis of cytotoxic tryptanthrin analogues from phaius mishmensis
-
Jao, C.-W.; Lin, W.-C.; Wu, Y.-T.; Wu, P.-L. Isolation, structure elucidation, and synthesis of cytotoxic tryptanthrin analogues from phaius mishmensis. J. Nat. Prod. 2008, 71, 1275-1279.
-
(2008)
J. Nat. Prod.
, vol.71
, pp. 1275-1279
-
-
Jao, C.-W.1
Lin, W.-C.2
Wu, Y.-T.3
Wu, P.-L.4
-
37
-
-
80051683765
-
The antimitogenic effect of the cannabinoid receptor agonist WIN55212-2 on human melanoma cells is mediated by the membrane lipid raft
-
Scuderi, M.R.; Cantarella, G.; Scollo, M.; Lempereur, L.; Palumbo, M.; Saccani-Jotti, G.; Bernardini, R. The antimitogenic effect of the cannabinoid receptor agonist WIN55212-2 on human melanoma cells is mediated by the membrane lipid raft. Cancer Lett. 2011, 310, 240-249.
-
(2011)
Cancer Lett.
, vol.310
, pp. 240-249
-
-
Scuderi, M.R.1
Cantarella, G.2
Scollo, M.3
Lempereur, L.4
Palumbo, M.5
Saccani-Jotti, G.6
Bernardini, R.7
-
38
-
-
0017578059
-
Isolation and characterization of a nucleoside antibiotic, amipurimycin
-
Harada, S.; Zukishi, T. Isolation and characterization of a nucleoside antibiotic, amipurimycin. J. Antibiot. 1977, 30, 11-16.
-
(1977)
J. Antibiot.
, vol.30
, pp. 11-16
-
-
Harada, S.1
Zukishi, T.2
-
39
-
-
0021885718
-
Isolation of two streptothricin-like antibiotics, Nos. 6241-A and B, as inhibitors of de novo starch synthesis and their herbicidal activity
-
Kida, T.; Ishikawa, T.; Shibai, H. Isolation of two streptothricin-like antibiotics, Nos. 6241-A and B, as inhibitors of de novo starch synthesis and their herbicidal activity. Agric. Biol. Chem. 1985, 49, 1839-1844.
-
(1985)
Agric. Biol. Chem.
, vol.49
, pp. 1839-1844
-
-
Kida, T.1
Ishikawa, T.2
Shibai, H.3
-
40
-
-
0021959971
-
5′-Hydroxy-2′-N-demethyl-dihydrostreptomycin produced by a streptomyces
-
Kondo, S.; Ikeda, Y.; Ikeda, T.; Gomi, S.; Nagarawa, H.; Hamada, M.; Umezawa, H. 5′-Hydroxy-2′-N-demethyl-dihydrostreptomycin produced by a streptomyces. J. Antibiot. 1985, 38, 433-435.
-
(1985)
J. Antibiot.
, vol.38
, pp. 433-435
-
-
Kondo, S.1
Ikeda, Y.2
Ikeda, T.3
Gomi, S.4
Nagarawa, H.5
Hamada, M.6
Umezawa, H.7
-
41
-
-
85017155355
-
A novel glycosidic macrolide from the red alga Polycavernosa tsudai (Gracilaria edulis)
-
Yotsu-Yamashita, M.; Haddock, R.L.; Yasumoto, T.J. Polycavernoside A: A novel glycosidic macrolide from the red alga Polycavernosa tsudai (Gracilaria edulis). J. Am. Chem. Soc. 1993, 115, 1147-1148.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 1147-1148
-
-
Yotsu-Yamashita, M.1
Haddock, R.L.2
Yasumoto, T.J.3
Polycavernoside, A.4
-
42
-
-
10344253046
-
Development and use of charged partial surface area structural descriptors in computer assisted quantitative structure property relationship studies
-
Stanton, D.T.; Jurs, P.C. Development and use of charged partial surface area structural descriptors in computer assisted quantitative structure property relationship studies. Anal. Chem. 1990, 62, 2323-2329.
-
(1990)
Anal. Chem.
, vol.62
, pp. 2323-2329
-
-
Stanton, D.T.1
Jurs, P.C.2
-
43
-
-
0034609833
-
Fast Calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport Properties
-
Ertl, P.; Rohde, B.; Selzer, P. Fast Calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport Properties. J. Med. Chem. 2000, 43, 3714-3717.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 3714-3717
-
-
Ertl, P.1
Rohde, B.2
Selzer, P.3
-
44
-
-
23844503717
-
Application of the random forest method in studies of local lymph node assay based skin sensitization data
-
Li, S.; Fedorowicz, A.; Singh, H.; Soderholm, S.C. Application of the random forest method in studies of local lymph node assay based skin sensitization data. J. Chem. Inf. Model. 2005, 45, 952-964.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 952-964
-
-
Li, S.1
Fedorowicz, A.2
Singh, H.3
Soderholm, S.C.4
-
45
-
-
15744363581
-
Metric validation and the receptor relevant subspace concept
-
Pearlman, R.S.; Smith, K.M. Metric validation and the receptor relevant subspace concept. J. Chem. Inf. Comput. Sci. 1999, 39, 28-35.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 28-35
-
-
Pearlman, R.S.1
Smith, K.M.2
-
47
-
-
81055133717
-
Estimation of mayr electrophilicity with a quantitative structure-property relationship approach using empirical and DFT descriptors
-
Pereira, F.; Latino, D.A.R.S.; Aires-de-Sousa, J. Estimation of mayr electrophilicity with a quantitative structure-property relationship approach using empirical and DFT descriptors. J. Org. Chem. 2011, 76, 9312-9319.
-
(2011)
J. Org. Chem.
, vol.76
, pp. 9312-9319
-
-
Pereira, F.1
Latino, D.A.R.S.2
Aires-de-Sousa, J.3
-
48
-
-
34250857528
-
Ensemble feature selection: Consistent descriptor subsets for multiple QSAR models
-
Dutta, D.; Guha, R.; Wild, D.; Chen, T. Ensemble feature selection: Consistent descriptor subsets for multiple QSAR models. J. Chem. Inf. Model. 2007, 47, 989-997.
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 989-997
-
-
Dutta, D.1
Guha, R.2
Wild, D.3
Chen, T.4
-
49
-
-
0037352051
-
Prediction of dihydrofolate reductase inhibition and selectivity using computational neural network and linear discriminant analysis
-
Mattioni, B.E.; Jurs, P.C. Prediction of dihydrofolate reductase inhibition and selectivity using computational neural network and linear discriminant analysis. J. Mol. Graph. Model. 2003, 21, 391-419.
-
(2003)
J. Mol. Graph. Model.
, vol.21
, pp. 391-419
-
-
Mattioni, B.E.1
Jurs, P.C.2
-
50
-
-
84862502518
-
Development of classification models for identifying "true" p-glycoprotein (p-gp) inhibitors through inhibition, ATPase activation and monolayer efflux assays
-
Rapposelli, S.; Coi, A.; Imbriani, M.; Bianucci, A.M. Development of classification models for identifying "true" p-glycoprotein (p-gp) inhibitors through inhibition, ATPase activation and monolayer efflux assays. Int. J. Mol. Sci. 2012, 13, 6924-6943.
-
(2012)
Int. J. Mol. Sci.
, vol.13
, pp. 6924-6943
-
-
Rapposelli, S.1
Coi, A.2
Imbriani, M.3
Bianucci, A.M.4
-
51
-
-
33846864233
-
Classification of highly unbalanced CYP450 data of drugs using cost sensitive machine learning techniques
-
Eitrich, T.; Kless, A.; Druska, C.; Meyer, W.; Grotendorst, J. Classification of highly unbalanced CYP450 data of drugs using cost sensitive machine learning techniques. J. Chem. Inf. Model. 2007, 47, 92-103.
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 92-103
-
-
Eitrich, T.1
Kless, A.2
Druska, C.3
Meyer, W.4
Grotendorst, J.5
-
52
-
-
64349101278
-
Topological polar surface area defines substrate transport by multidrug resistance associated protein 1 (MRP1/ABCC1)
-
Fernandes, J.; Gattass, C.R. Topological polar surface area defines substrate transport by multidrug resistance associated protein 1 (MRP1/ABCC1). J. Med. Chem. 2009, 52, 1214-1218.
-
(2009)
J. Med. Chem.
, vol.52
, pp. 1214-1218
-
-
Fernandes, J.1
Gattass, C.R.2
-
53
-
-
84896698410
-
-
Home Page. Available online: (accessed on 12 November 2013)
-
PubChem Home Page. Available online: http://pubchem.ncbi.nlm.nih.gov (accessed on 12 November 2013).
-
-
-
-
54
-
-
84861400021
-
PubChem's bioAssay database
-
Wang, Y.; Xiao, J.; Suzek, T.O.; Zhang, J.; Wang, J.; Zhou, Z.; Han, L; Karapetyan, K.; Dracheva, S.; Shoemaker, B.A.; et al. PubChem's bioAssay database. Nucleic Acids Res. 2012, 40, D400-D412.
-
(2012)
Nucleic Acids Res.
, vol.40
-
-
Wang, Y.1
Xiao, J.2
Suzek, T.O.3
Zhang, J.4
Wang, J.5
Zhou, Z.6
Han, L.7
Karapetyan, K.8
Dracheva, S.9
Shoemaker, B.A.10
-
55
-
-
84896733152
-
-
Version 1.3.2. Available online: (accessed on 10 January 2013)
-
CDK Descriptor Calculator, Version 1.3.2. Available online: http://cdk.sourceforge.net/ (accessed on 10 January 2013).
-
CDK Descriptor Calculator
-
-
-
56
-
-
33745135773
-
Recent developments of the chemistry development kit (CDK) - An open-source java library for chemo- and bioinformatics
-
Steinbeck, C.; Hoppe, C.; Kuhn, S.; Floris, M.; Guha, R.; Willighagen, E.L. Recent developments of the chemistry development kit (CDK) - An open-source java library for chemo- and bioinformatics. Curr. Pharm. Des. 2006, 12, 2111-2120.
-
(2006)
Curr. Pharm. Des.
, vol.12
, pp. 2111-2120
-
-
Steinbeck, C.1
Hoppe, C.2
Kuhn, S.3
Floris, M.4
Guha, R.5
Willighagen, E.L.6
-
57
-
-
0016355478
-
A new look at the statistical model identification
-
Akaike, H. A new look at the statistical model identification. IEEE Trans. Autom. Control 1974, 19, 716-723.
-
(1974)
IEEE Trans. Autom. Control
, vol.19
, pp. 716-723
-
-
Akaike, H.1
-
58
-
-
76749092270
-
The WEKA data mining software: An update
-
Hall, M.; Frank, E.; Holmes, G.; Pfahringer, B.; Reutemann, P.; Witten, I.H. The WEKA data mining software: An update. SIGKDD Explor. 2009, 11, 10-18.
-
(2009)
SIGKDD Explor.
, vol.11
, pp. 10-18
-
-
Hall, M.1
Frank, E.2
Holmes, G.3
Pfahringer, B.4
Reutemann, P.5
Witten, I.H.6
-
59
-
-
84896713494
-
-
Available online: (accessed on January 2014)
-
Weka. Available online: http://www.cs.waikato.ac.nz/ml/weka/ (accessed on January 2014).
-
Weka
-
-
-
60
-
-
0004060921
-
Correlation-based feature selection for machine learning
-
AAAI Press: Menlo Park, CA, USA
-
Hall, M.A.; Smith, L.A. Correlation-based feature selection for machine learning. In Proceedings of the Twelfth International FLAIRS Conference, Orlando, FL, USA, 1-5 May 1999; AAAI Press: Menlo Park, CA, USA, 1999; pp. 235-239.
-
(1999)
Proceedings of the Twelfth International FLAIRS Conference, Orlando, FL, USA, 1-5 May 1999
, pp. 235-239
-
-
Hall, M.A.1
Smith, L.A.2
-
61
-
-
0025725905
-
Instance-based learning algorithms
-
Aha, D.W.; Kibler, D.; Albert, M.K. Instance-based learning algorithms. Mach. Learn. 1991, 6, 37-66.
-
(1991)
Mach. Learn.
, vol.6
, pp. 37-66
-
-
Aha, D.W.1
Kibler, D.2
Albert, M.K.3
-
62
-
-
0003802343
-
-
Chapman & Hall/CRC: Boca Raton, FL, USA
-
Breiman, L.; Friedman, J.H.; Olshen, R.A.; Stone, C.J. Classification and Regression Trees; Chapman & Hall/CRC: Boca Raton, FL, USA, 2000.
-
(2000)
Classification and Regression Trees
-
-
Breiman, L.1
Friedman, J.H.2
Olshen, R.A.3
Stone, C.J.4
-
63
-
-
5344244656
-
-
R Development Core Team. R Foundation for Statistical Computing: Vienna, Austria, Available online: (accessed on 9 January 2014)
-
R Development Core Team. R: A Language and Environment for Statistical Computing; R Foundation for Statistical Computing: Vienna, Austria, 2004. Available online: http://www.r-project.org/ (accessed on 9 January 2014).
-
(2004)
R: A Language and Environment for Statistical Computing
-
-
-
64
-
-
0035478854
-
Random forests
-
Breiman, L. Random forests. Mach. Learn. 2001, 45, 5-32.
-
(2001)
Mach. Learn.
, vol.45
, pp. 5-32
-
-
Breiman, L.1
-
65
-
-
34249753618
-
Support vector networks
-
Cortes, C.; Vapnik, V. Support vector networks. Mach. Learn. 1995, 20, 273-297.
-
(1995)
Mach. Learn.
, vol.20
, pp. 273-297
-
-
Cortes, C.1
Vapnik, V.2
-
67
-
-
84896739738
-
-
LIBSVM. Available online: (accessed on 9 January 2014)
-
LIBSVM. Available online: http://www.csie.ntu.edu.tw/~cjlin/libsvm/ (accessed on 9 January 2014).
-
-
-
|