-
5
-
-
42449139640
-
-
Sukumar, N.; Krein, M.; Breneman, C. M. Curr. Opin. Drug Discov. Dev. 2008, 11(3), 311-319.
-
(2008)
Curr. Opin. Drug Discov. Dev.
, vol.11
, Issue.3
, pp. 311-319
-
-
Sukumar, N.1
Krein, M.2
Breneman, C.M.3
-
9
-
-
84886047074
-
-
Statistical Learning Theory, Wiley, Chichester, UK
-
Vapnik, V. N. Statistical Learning Theory, Wiley, Chichester, UK, 1998.
-
(1998)
-
-
Vapnik, V.N.1
-
11
-
-
0043132440
-
-
Eriksson, L.; Jaworska, J.; Worth, A. P.; Cronin, M. T. D.; McDowell, R. M.; Gramatica, P. Environ. Health Perspect. 2003, 111(10), 1361-1375.
-
(2003)
Environ. Health Perspect.
, vol.111
, Issue.10
, pp. 1361-1375
-
-
Eriksson, L.1
Jaworska, J.2
Worth, A.P.3
Cronin, M.T.D.4
McDowell, R.M.5
Gramatica, P.6
-
12
-
-
84886015150
-
-
Model applicability domains: When can I use my model? Presented at the 235th ACS National Meeting, New Orleans, LA
-
Breneman, C. M. Model applicability domains: When can I use my model? Presented at the 235th ACS National Meeting, New Orleans, LA, 2008.
-
(2008)
-
-
Breneman, C.M.1
-
13
-
-
0034625096
-
-
Cruciani, G.; Crivori, P.; Carrupt, P. A.; Testa, B. 2000, 503(1-2), 17.
-
(2000)
, vol.503
, Issue.1-2
, pp. 17
-
-
Cruciani, G.1
Crivori, P.2
Carrupt, P.A.3
Testa, B.4
-
14
-
-
0031872134
-
-
Krarup, L. H.; Christensen, I. T.; Hovgaard, L.; Frokjaer, S. Pharm. Res. 1998, 15(7), 972.
-
(1998)
Pharm. Res.
, vol.15
, Issue.7
, pp. 972
-
-
Krarup, L.H.1
Christensen, I.T.2
Hovgaard, L.3
Frokjaer, S.4
-
15
-
-
34547655858
-
-
Agrafiotis, D. K.; Bandyopadhyay, D.; Wegner, J. K.; van Vlijmen, H. J. Chem. Inf. Model. 2007, 47(4), 1279-1293.
-
(2007)
J.Chem. Inf. Model.
, vol.47
, Issue.4
, pp. 1279-1293
-
-
Agrafiotis, D.K.1
Bandyopadhyay, D.2
Wegner, J.K.3
van Vlijmen, H.J.4
-
17
-
-
4544380467
-
-
Marrero Ponce, Y.; Diaz, H. G.; Zaldivar, V. R.; Torrens, F.; Castro, E. A. Bioorg. & Med. Chem. 2004, 12(20), 5331-5342.
-
(2004)
A. Bioorg. & Med. Chem.
, vol.12
, Issue.20
, pp. 5331-5342
-
-
Marrero Ponce, Y.1
Diaz, H.G.2
Zaldivar, V.R.3
Torrens, F.4
Castro, E.5
-
20
-
-
0005910987
-
-
Hansch, C.; Muir, R. M.; Fujita, T.; Maloney, P. P.; Geiger, F.; Streich, M. J. Am. Chem. Soc. 1963, 85, 2817-2824.
-
(1963)
J. Am. Chem. Soc.
, vol.85
, pp. 2817-2824
-
-
Hansch, C.1
Muir, R.M.2
Fujita, T.3
Maloney, P.P.4
Geiger, F.5
Streich, M.6
-
21
-
-
84886080558
-
-
Exploring QSAR. ACS, Washington, DC
-
Hansch, C.; Leo, A. Exploring QSAR. ACS, Washington, DC, 1995.
-
(1995)
-
-
Hansch, C.1
Leo, A.2
-
24
-
-
84886008142
-
-
Handbook of Molecular Descriptors. Wiley- VCH, New York
-
Todeschini, R.; Consonni, V. Handbook of Molecular Descriptors. Wiley- VCH, New York, 2000.
-
(2000)
-
-
Todeschini, R.1
Consonni, V.2
-
25
-
-
27444447278
-
-
Fliri, A. F.; Loging, W. T.; Thadeio, P. F.; Volkmann, R. A. J. Med. Chem. 2005, 48, 6918-6925.
-
(2005)
J. Med. Chem.
, vol.48
, pp. 6918-6925
-
-
Fliri, A.F.1
Loging, W.T.2
Thadeio, P.F.3
Volkmann, R.A.4
-
26
-
-
12244275244
-
-
Fliri, A. F.; Loging, W. T.; Thadeio, P. F.; Volkmann, R. A. Proc. Natl. Acad. Sci. USA 2005, 102(2), 261-266.
-
(2005)
A. Proc. Natl. Acad. Sci. USA
, vol.102
, Issue.2
, pp. 261-266
-
-
Fliri, A.F.1
Loging, W.T.2
Thadeio, P.F.3
Volkmann, R.4
-
27
-
-
33646561524
-
-
Balasubramanian, K.; Khokhani, K.; Basak, S. C. J. Proteome Res. 2006, 5, 1133-1142.
-
(2006)
J. Proteome Res.
, vol.5
, pp. 1133-1142
-
-
Balasubramanian, K.1
Khokhani, K.2
Basak, S.C.3
-
28
-
-
33244486343
-
-
Hawkins, D. M.; Basak, S. C.; Kraker, J.; Geiss, K. T.; Witzmann, F. A. J. Chem. Inf. Model. 2006, 46(1), 9-16.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, Issue.1
, pp. 9-16
-
-
Hawkins, D.M.1
Basak, S.C.2
Kraker, J.3
Geiss, K.T.4
Witzmann, F.A.5
-
29
-
-
45749129400
-
-
Zhu, H.; Rusyn, I.; Richard, A.; Tropsha, A. Environ. Health Perspect. 2008, 116(4), 506-513.
-
(2008)
Environ. Health Perspect.
, vol.116
, Issue.4
, pp. 506-513
-
-
Zhu, H.1
Rusyn, I.2
Richard, A.3
Tropsha, A.4
-
30
-
-
84885994589
-
-
Molecular Connectivity in Chemistry and Drug Research. Academic Press, New York
-
Kier, L. B.; Hall, L. H. Molecular Connectivity in Chemistry and Drug Research. Academic Press, New York, 1976.
-
(1976)
-
-
Kier, L.B.1
Hall, L.H.2
-
31
-
-
84886035077
-
-
Molecular Connectivity in Structure-Activity Analysis. Research Studies Press, Letchworth, UK
-
Kier, L. B.; Hall, L. H. Molecular Connectivity in Structure-Activity Analysis. Research Studies Press, Letchworth, UK, 1986.
-
(1986)
-
-
Kier, L.B.1
Hall, L.H.2
-
32
-
-
0016771380
-
-
Kier, L. B.; Murray, W. J.; Randic, M.; Hall, L. H. J. Pharmacol. Sci . 1975, 64, 1971-1974.
-
(1975)
J. Pharmacol. Sci
, vol.64
, pp. 1971-1974
-
-
Kier, L.B.1
Murray, W.J.2
Randic, M.3
Hall, L.H.4
-
33
-
-
0035289779
-
-
Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Adv. Drug Discov. Rev. 2001, 46(1-3), 3.
-
(2001)
J. Adv. Drug Discov. Rev.
, vol.46
, Issue.1-3
, pp. 3
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.4
-
36
-
-
33645291006
-
-
Gonzalez-Diaz, H.; Perez-Bello, A.; Uriarte, E. Polym. Blends Compos. Hybrid Polym. Mater. 2005, 46(17), 6461.
-
(2005)
Polym. Blends Compos. Hybrid Polym. Mater.
, vol.46
, Issue.17
, pp. 6461
-
-
Gonzalez-Diaz, H.1
Perez-Bello, A.2
Uriarte, E.3
-
37
-
-
0001290045
-
-
Sigrist, C. J. A.; Cerutti, L.; Hulo, N.; Gattiker, A.; Falquet, L.; Pagni, M.; Bairoch, A.; Bucher, P. Brief Bioinf . 2002, 3, 265-274.
-
(2002)
Brief Bioinf .
, vol.3
, pp. 265-274
-
-
Sigrist, C.J.A.1
Cerutti, L.2
Hulo, N.3
Gattiker, A.4
Falquet, L.5
Pagni, M.6
Bairoch, A.7
Bucher, P.8
-
38
-
-
0028773281
-
-
Suzuki, M. Structure 1994, 2, 317-326.
-
(1994)
Structure
, vol.2
, pp. 317-326
-
-
Suzuki, M.1
-
41
-
-
0033151954
-
-
Dubchak, I.; Muchnik, I.; Mayor, C.; Dralyuk, I.; Kim, S. H. Proteins 1999, 35, 401-407.
-
(1999)
Proteins
, vol.35
, pp. 401-407
-
-
Dubchak, I.1
Muchnik, I.2
Mayor, C.3
Dralyuk, I.4
Kim, S.H.5
-
42
-
-
0029047319
-
-
Dubchak, I.; Muchnik, I.; Holbrook, S. R.; Kim, S. H. Proc. Nat. Acad. Sci. USA 1995, 92(19), 8700-8704.
-
(1995)
Proc. Nat. Acad. Sci. USA
, vol.92
, Issue.19
, pp. 8700-8704
-
-
Dubchak, I.1
Muchnik, I.2
Holbrook, S.R.3
Kim, S.H.4
-
43
-
-
0042622243
-
-
Cai, C. Z.; Han, L. Y.; Ji, Z. L.; Chen, X.; Chen, Y. Z. Nucleic. Acids Res. 2003, 31(13), 3692-3697.
-
(2003)
Nucleic. Acids Res.
, vol.31
, Issue.13
, pp. 3692-3697
-
-
Cai, C.Z.1
Han, L.Y.2
Ji, Z.L.3
Chen, X.4
Chen, Y.Z.5
-
44
-
-
0037196307
-
-
Cai, Y. D.; Liu, X. J.; Xu, X. B.; Chou, K. C. J. Comput. Chem. 2002, 23, 267-274.
-
(2002)
J. Comput. Chem.
, vol.23
, pp. 267-274
-
-
Cai, Y.D.1
Liu, X.J.2
Xu, X.B.3
Chou, K.C.4
-
45
-
-
33748792816
-
-
Cui, J.; Han, L. Y.; Lin, H. H.; Zhang, H. L.; Tang, Z. Q.; Zheng, C. J.; Cao, Z. W.; Chen, Y. Z. Mol. Immunol. 2007, 44(5), 866.
-
(2007)
Mol. Immunol.
, vol.44
, Issue.5
, pp. 866
-
-
Cui, J.1
Han, L.Y.2
Lin, H.H.3
Zhang, H.L.4
Tang, Z.Q.5
Zheng, C.J.6
Cao, Z.W.7
Chen, Y.Z.8
-
46
-
-
16344384583
-
-
Lo, S. L.; Cai, C. Z.; Chen, Y. Z.; Chung, M. C. Proteomics 2005, 5, 876-884.
-
(2005)
Proteomics
, vol.5
, pp. 876-884
-
-
Lo, S.L.1
Cai, C.Z.2
Chen, Y.Z.3
Chung, M.C.4
-
47
-
-
20444389765
-
-
Gao, Q.-B.; Wang, Z.-Z.; Yan, C.; Du, Y.-H. FEBS Lett. 2005, 579(16), 3444.
-
(2005)
FEBS Lett.
, vol.579
, Issue.16
, pp. 3444
-
-
Gao, Q.B.1
Wang, Z.Z.2
Yan, C.3
Du, Y.H.4
-
48
-
-
34948861260
-
-
Ong, S.; Lin, H.; Chen, Y.; Li, Z.; Cao, Z. BMC Bioinf . 2007, 8(1), 300.
-
(2007)
BMC Bioinf .
, vol.8
, Issue.1
, pp. 300
-
-
Ong, S.1
Lin, H.2
Chen, Y.3
Li, Z.4
Cao, Z.5
-
49
-
-
0027967593
-
-
Artymiuk, P. J.; Poirrette, A. R.; Grindley, H. M.; Rice, D. W.; Willett, P. J. Mol. Biol. 1994, 243(2), 327.
-
(1994)
J. Mol. Biol.
, vol.243
, Issue.2
, pp. 327
-
-
Artymiuk, P.J.1
Poirrette, A.R.2
Grindley, H.M.3
Rice, D.W.4
Willett, P.5
-
53
-
-
0042890523
-
-
Binkowski, T. A.; Adamian, L.; Liang, J. J. Mol. Biol. 2003, 332(2), 505.
-
(2003)
J. Mol. Biol.
, vol.332
, Issue.2
, pp. 505
-
-
Binkowski, T.A.1
Adamian, L.2
Liang, J.3
-
56
-
-
84886020144
-
-
"Prediction of peptide bonding affinity: Kernel methods for nonlinear modeling"
-
Bergeron, C.; Hepburn, T.; Sundling, M.; Sukumar, N.; Katt, W. P.; Bennett, K. P.; Breneman, C. "Prediction of peptide bonding affinity: Kernel methods for nonlinear modeling" http://arxiv.org/abs/1108.5397.
-
-
-
Bergeron, C.1
Hepburn, T.2
Sundling, M.3
Sukumar, N.4
Katt, W.P.5
Bennett, K.P.6
Breneman, C.7
-
57
-
-
24944559010
-
-
Rodgers, S.; Busch, J.; Peters, H.; Christ-Hazelhof, E. Chem. Senses 2005, 30, 547-557.
-
(2005)
Chem. Senses
, vol.30
, pp. 547-557
-
-
Rodgers, S.1
Busch, J.2
Peters, H.3
Christ-Hazelhof, E.4
-
58
-
-
33745391215
-
-
Nidhi, M. G.; Davies, J. W.; Jenkins, J. L. J. Chem. Inf. Model. 2006, 46(3), 1124-1133.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, Issue.3
, pp. 1124-1133
-
-
Nidhi, M.G.1
Davies, J.W.2
Jenkins, J.L.3
-
60
-
-
1842690601
-
-
Bender, A.; Mussa, H. Y.; Glen, R. C.; Reiling, S. J. Chem. Inf. Comput. Sci . 2004, 44(1), 170-178.
-
(2004)
J. Chem. Inf. Comput. Sci
, vol.44
, Issue.1
, pp. 170-178
-
-
Bender, A.1
Mussa, H.Y.2
Glen, R.C.3
Reiling, S.4
-
61
-
-
33750336399
-
-
Grant, J. A.; Haigh, J. A.; Pickup, B. T.; Nicholls, A.; Sayle, R. A. J. Chem. Inf. Model. 2006, 46, 1912-1918.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1912-1918
-
-
Grant, J.A.1
Haigh, J.A.2
Pickup, B.T.3
Nicholls, A.4
Sayle, R.A.5
-
62
-
-
0023751431
-
-
Cramer, I.; Richard, D.; Patterson, D. E.; Bunce, J. D. J. Am. Chem. Soc. 1988, 110, 5959.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959
-
-
Cramer, I.1
Richard, D.2
Patterson, D.E.3
Bunce, J.D.4
-
63
-
-
0028851251
-
-
Wagener, M.; Sadowski, J.; Gasteiger, J. J. Am. Chem. Soc. 1995, 117, 7769-7775.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 7769-7775
-
-
Wagener, M.1
Sadowski, J.2
Gasteiger, J.3
-
66
-
-
0041353725
-
-
Breneman, C. M.; Sundling, C. M.; Sukumar, N.; Shen, L.; Katt, W. P.; Embrechts, M. J. J. Comput.-Aided Mol. Des. 2003, 17, 231-240.
-
(2003)
J. Comput.-Aided Mol. Des.
, vol.17
, pp. 231-240
-
-
Breneman, C.M.1
Sundling, C.M.2
Sukumar, N.3
Shen, L.4
Katt, W.P.5
Embrechts, M.J.6
-
67
-
-
13844306520
-
-
Nagarajan, K.; Zauhar, R.; Welsh, W. J. J. Chem. Inf. Model. 2005, 45, 49-57.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 49-57
-
-
Nagarajan, K.1
Zauhar, R.2
Welsh, W.J.3
-
68
-
-
14944348527
-
-
Rush, T. S.; Grant, J. A.; Mosyak, L.; Nicholls, A. J. Med. Chem. 2005, 48(5), 1489-1495.
-
(2005)
J. Med. Chem.
, vol.48
, Issue.5
, pp. 1489-1495
-
-
Rush, T.S.1
Grant, J.A.2
Mosyak, L.3
Nicholls, A.4
-
69
-
-
0345735309
-
-
Zauhar, R.; Moyna, G.; Tian, L.; Li, Z.; Welsh, W. J. J. Med. Chem. 2003, 46, 5674-5690.
-
(2003)
J. Med. Chem.
, vol.46
, pp. 5674-5690
-
-
Zauhar, R.1
Moyna, G.2
Tian, L.3
Li, Z.4
Welsh, W.J.5
-
73
-
-
34848919746
-
-
Nettles, J. H.; Jenkins, J. L.; Williams, C.; Clark, A. M.; Bender, A.; Deng, Z.; Davies, J. W.; Glick, M. J. Mol. Graph. Model. 2007, 26(3), 622.
-
(2007)
J. Mol. Graph. Model.
, vol.26
, Issue.3
, pp. 622
-
-
Nettles, J.H.1
Jenkins, J.L.2
Williams, C.3
Clark, A.M.4
Bender, A.5
Deng, Z.6
Davies, J.W.7
Glick, M.8
-
74
-
-
0036010701
-
-
Cramer, R. D.; Jilek, R. J.; Andrews, K. M. J. Mol. Graph. Model. 2002, 20, 447-462.
-
(2002)
J. Mol. Graph. Model.
, vol.20
, pp. 447-462
-
-
Cramer, R.D.1
Jilek, R.J.2
Andrews, K.M.3
-
77
-
-
1842759737
-
-
Ehresmann, B.; de Groot, M. J.; Alex, A.; Clark, T. J. Chem. Inf. Comput. Sci . 2004, 44(2), 658-668.
-
(2004)
J. Chem. Inf. Comput. Sci
, vol.44
, Issue.2
, pp. 658-668
-
-
Ehresmann, B.1
de Groot, M.J.2
Alex, A.3
Clark, T.4
-
79
-
-
0032811868
-
-
Clark, D. E. J. Pharm. Sci . 1999, 88(8), 815-821.
-
(1999)
J. Pharm. Sci
, vol.88
, Issue.8
, pp. 815-821
-
-
Clark, D.E.1
-
80
-
-
0032714220
-
-
Kelder, J.; Grootenhuis, P. D. J.; Bayada, D. M.; Delbressine, L. P. C.; Ploemen, J.-P. Pharm. Res. 1999, 16(10), 1514.
-
(1999)
Pharm. Res.
, vol.16
, Issue.10
, pp. 1514
-
-
Kelder, J.1
Grootenhuis, P.D.J.2
Bayada, D.M.3
Delbressine, L.P.C.4
Ploemen, J.P.5
-
82
-
-
0030030608
-
-
Palm, K.; Luthman, K.; Ungell, A. L.; Strandlund, G.; Artursson, P. J. Pharm. Sci . 1996, 85(1), 32-39.
-
(1996)
J. Pharm. Sci
, vol.85
, Issue.1
, pp. 32-39
-
-
Palm, K.1
Luthman, K.2
Ungell, A.L.3
Strandlund, G.4
Artursson, P.5
-
83
-
-
0030914681
-
-
Palm, K.; Stenberg, P.; Luthman, K.; Artursson, P. Pharm. Res. 1997, 14(5), 568.
-
(1997)
Pharm. Res.
, vol.14
, Issue.5
, pp. 568
-
-
Palm, K.1
Stenberg, P.2
Luthman, K.3
Artursson, P.4
-
84
-
-
0030296370
-
-
Camenisch, G.; Folkers, G.; van de Waterbeemd, H. Pharm. Acta Helv. 1996, 71, 309-327.
-
(1996)
Pharm. Acta Helv.
, vol.71
, pp. 309-327
-
-
Camenisch, G.1
Folkers, G.2
van de Waterbeemd, H.3
-
85
-
-
0037030653
-
-
Veber, D. F.; Johnson, S. R.; Cheng, H. Y.; Smith, B. R.; Ward, K. W.; Kopple, K. D. J. Med. Chem. 2002, 45(12), 2615-2623.
-
(2002)
J. Med. Chem.
, vol.45
, Issue.12
, pp. 2615-2623
-
-
Veber, D.F.1
Johnson, S.R.2
Cheng, H.Y.3
Smith, B.R.4
Ward, K.W.5
Kopple, K.D.6
-
86
-
-
0030030608
-
-
Palm, K.; Luthman, K.; Ungell, A.-L.; Strandlund, G.; Artursson, P. J. Pharm. Sci . 1996, 85(1), 32-39.
-
(1996)
J. Pharm. Sci .
, vol.85
, Issue.1
, pp. 32-39
-
-
Palm, K.1
Luthman, K.2
Ungell, A.L.3
Strandlund, G.4
Artursson, P.5
-
87
-
-
0037212497
-
-
Winiwarter, S.; Ax, F.; Lennern̈as, H.; Hallberg, A.; Pettersson, C.; Karlen, A. J. Mol. Graph. Model. 2003, 21(4), 273.
-
(2003)
J. Mol. Graph. Model.
, vol.21
, Issue.4
, pp. 273
-
-
Winiwarter, S.1
Ax, F.2
Lennern̈as, H.3
Hallberg, A.4
Pettersson, C.5
Karlen, A.6
-
88
-
-
0035821601
-
-
Stenberg, P.; Norinder, U.; Luthman, K.; Artursson, P. J. Med. Chem. 2001, 44(12), 1927-1937.
-
(2001)
J. Med. Chem.
, vol.44
, Issue.12
, pp. 1927-1937
-
-
Stenberg, P.1
Norinder, U.2
Luthman, K.3
Artursson, P.4
-
89
-
-
84885989634
-
-
Computational Biochemistry and Biophysics. Marcel Dekker, New York
-
Becker, O.; Mackerell, A. J.; Roux, B.; Watanabe, M. Computational Biochemistry and Biophysics. Marcel Dekker, New York, 2001.
-
(2001)
-
-
Becker, O.1
Mackerell, A.J.2
Roux, B.3
Watanabe, M.4
-
92
-
-
42149195952
-
-
am Busch, M.; Lopes, A.; Amara, N.; Bathelt, C.; Simonson, T. BMC Bioinf . 2008, 9(1), 148.
-
(2008)
BMC Bioinf .
, vol.9
, Issue.1
, pp. 148
-
-
am Busch, M.1
Lopes, A.2
Amara, N.3
Bathelt, C.4
Simonson, T.5
-
93
-
-
0037341579
-
-
Whitehead, C. E.; Breneman, C. M.; Sukumar, N.; Ryan, M. D. J. Comput. Chem. 2003, 24, 512-529.
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 512-529
-
-
Whitehead, C.E.1
Breneman, C.M.2
Sukumar, N.3
Ryan, M.D.4
-
94
-
-
84889987668
-
-
QTAIM in drug discovery and protein modeling. In The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, Matta, C. F.; Boyd, R. J.,Eds. Wiley-VCH, Weinheim, Germany
-
Sukumar, N.; Breneman, C. M. QTAIM in drug discovery and protein modeling. In The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, Matta, C. F.; Boyd, R. J., Eds. Wiley-VCH, Weinheim, Germany, 2007, pp. 471-498.
-
(2007)
, pp. 471-498
-
-
Sukumar, N.1
Breneman, C.M.2
-
95
-
-
84885994580
-
-
Atoms in Molecules: A Quantum Theory. Oxford University Press, Oxford, UK
-
Bader, R. F. W. Atoms in Molecules: A Quantum Theory. Oxford University Press, Oxford, UK, 1990.
-
(1990)
-
-
Bader, R.F.W.1
-
96
-
-
84889963829
-
-
The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design. Wiley-VCH, Weinheim, Germany
-
Matta, C. F.; Boyd, R. J. The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design. Wiley-VCH, Weinheim, Germany, 2007.
-
(2007)
-
-
Matta, C.F.1
Boyd, R.J.2
-
97
-
-
0035924085
-
-
Politzer, P.; Murray, J. S.; Peralta-Inga, Z. Int. J. Quantum Chem. 2001, 85(6), 676-684.
-
(2001)
Int. J. Quantum Chem.
, vol.85
, Issue.6
, pp. 676-684
-
-
Politzer, P.1
Murray, J.S.2
Peralta-Inga, Z.3
-
98
-
-
0003824417
-
Chemical Applications of Atomic and Molecular Electrostatic Potential
-
Plenum Press, New York
-
Politzer, P.; Truhlar, D. G. Chemical Applications of Atomic and Molecular Electrostatic Potential . Plenum Press, New York, 1981.
-
(1981)
-
-
Politzer, P.1
Truhlar, D.G.2
-
100
-
-
0001539138
-
-
Murray, J. S.; Politzer, P.; Famini, G. R. Theochem J. Mol. Struct. 1998, 454(2-3), 299-306.
-
(1998)
Theochem J. Mol. Struct.
, vol.454
, Issue.2-3
, pp. 299-306
-
-
Murray, J.S.1
Politzer, P.2
Famini, G.R.3
-
101
-
-
0346948866
-
-
Fukui, K. Science 1987, 218, 747-754.
-
(1987)
Science
, vol.218
, pp. 747-754
-
-
Fukui, K.1
-
103
-
-
0036827078
-
-
Song, M.; Breneman, C. M.; Bi, J.; Sukumar, N.; Bennett, K. P.; Cramer, S.; Tugcu, N. J. Chem. Inf. Comput. Sci . 2002, 42, 1347-1357.
-
(2002)
J. Chem. Inf. Comput. Sci
, vol.42
, pp. 1347-1357
-
-
Song, M.1
Breneman, C.M.2
Bi, J.3
Sukumar, N.4
Bennett, K.P.5
Cramer, S.6
Tugcu, N.7
-
104
-
-
0035891173
-
-
Mazza, C. B.; Sukumar, N.; Breneman, C. M.; Cramer, S. Anal. Chem. 2001, 73(22), 5457-5461.
-
(2001)
Anal. Chem.
, vol.73
, Issue.22
, pp. 5457-5461
-
-
Mazza, C.B.1
Sukumar, N.2
Breneman, C.M.3
Cramer, S.4
-
105
-
-
22144474037
-
-
Doytchinova, I. A.; Walshe, V.; Borrow, P.; Flower, D. R. J. Comput.-Aided Mol. Des. 2005, 19, 203-212.
-
(2005)
J. Comput.-Aided Mol. Des.
, vol.19
, pp. 203-212
-
-
Doytchinova, I.A.1
Walshe, V.2
Borrow, P.3
Flower, D.R.4
-
106
-
-
0016197604
-
-
Grantham, R. Science 1974, 185, 862-864.
-
(1974)
Science
, vol.185
, pp. 862-864
-
-
Grantham, R.1
-
109
-
-
0027912333
-
-
Lawrence, C. E.; Altschul, S. F.; Boguski, M. S.; Liu, J. S.; Neuwald, F.; Wootton, J. C. Science 1993, 262(5131), 208-214.
-
(1993)
Science
, vol.262
, Issue.5131
, pp. 208-214
-
-
Lawrence, C.E.1
Altschul, S.F.2
Boguski, M.S.3
Liu, J.S.4
Neuwald, F.5
Wootton, J.C.6
-
110
-
-
0029144601
-
-
Neuwald, A. F.; Liu, J. S.; Lawrence, C. E. Protein Sci . 1995, 4, 1618-1632.
-
(1995)
Protein Sci
, vol.4
, pp. 1618-1632
-
-
Neuwald, A.F.1
Liu, J.S.2
Lawrence, C.E.3
-
112
-
-
0028685490
-
Fitting a mixture model by expectation maximization to discover motifs in biopolymers
-
Bailey, T. L.; Elkan, C. Fitting a mixture model by expectation maximization to discover motifs in biopolymers. In Proc. 2nd Int. Conf. Intell. Sys. Molec. Biol.1994, pp. 28-36.
-
(1994)
In Proc. 2nd Int. Conf. Intell. Sys. Molec. Biol
, pp. 28-36
-
-
Bailey, T.L.1
Elkan, C.2
-
116
-
-
84886049055
-
-
Fuzzy bar code representations of DNA-protein interactions. Presented at the 226th ACS National Meeting, New York
-
Sukumar, N.; Lawrence, C. E.; Breneman, C. M.; Bennett, K. P.; Vitol, I. Fuzzy bar code representations of DNA-protein interactions. Presented at the 226th ACS National Meeting, New York, 2003.
-
(2003)
-
-
Sukumar, N.1
Lawrence, C.E.2
Breneman, C.M.3
Bennett, K.P.4
Vitol, I.5
-
117
-
-
84886020478
-
-
Dixel modeling of gene expression. Presented at the 227th ACS National Meeting, Anaheim, CA
-
Sukumar, N.; Lawrence, C. E.; Breneman, C. M.; Bennett, K. P.; Vitol, I. Dixel modeling of gene expression. Presented at the 227th ACS National Meeting, Anaheim, CA, 2004.
-
(2004)
-
-
Sukumar, N.1
Lawrence, C.E.2
Breneman, C.M.3
Bennett, K.P.4
Vitol, I.5
-
118
-
-
84886061333
-
-
Pattern Classification and Scene Analysis. Wiley, New York
-
Duda, R.; Hart, P. Pattern Classification and Scene Analysis. Wiley, New York, 1973.
-
(1973)
-
-
Duda, R.1
Hart, P.2
-
120
-
-
0027212858
-
-
Masek, B. B.; Merchant, A.; Matthew, J. B. J. Med. Chem. 1993, 36, 1230-1238.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 1230-1238
-
-
Masek, B.B.1
Merchant, A.2
Matthew, J.B.3
-
123
-
-
0000886944
-
-
3D-QSAR in Drug Design. Kluwer/Escom, Dordrecht, The Netherlands
-
Pearlman, R. S.; Smith, K. M. 3D-QSAR in Drug Design. Kluwer/Escom, Dordrecht, The Netherlands, 1998, Vol. 2, pp. 339-353.
-
(1998)
, vol.2
, pp. 339-353
-
-
Pearlman, R.S.1
Smith, K.M.2
-
126
-
-
33749988557
-
-
Sundling, C. M.; Sukumar, N.; Zhang, H.; Embrechts, M. J.; Breneman, C. M. Rev. Comput. Chem. 2006, 22, 295-329.
-
(2006)
Rev. Comput. Chem.
, vol.22
, pp. 295-329
-
-
Sundling, C.M.1
Sukumar, N.2
Zhang, H.3
Embrechts, M.J.4
Breneman, C.M.5
-
128
-
-
0034710718
-
-
Pastor, M.; Cruciani, G.; McLay, I.; Pickett, S.; Clementi, S. J. Med. Chem. 2000, 43, 3233-3243.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 3233-3243
-
-
Pastor, M.1
Cruciani, G.2
McLay, I.3
Pickett, S.4
Clementi, S.5
-
129
-
-
0034213636
-
-
Crivori, P.; Cruciani, G.; Carrupt, P.-A.; Testa, B. J. Med. Chem. 2000, 43, 2204-2216.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 2204-2216
-
-
Crivori, P.1
Cruciani, G.2
Carrupt, P.A.3
Testa, B.4
-
130
-
-
84962426077
-
-
Amat, L.; Carbo-Dorca, R.; Ponec, R. J. Comput. Chem. 1998, 19, 1575-1583.
-
(1998)
J. Comput. Chem.
, vol.19
, pp. 1575-1583
-
-
Amat, L.1
Carbo-Dorca, R.2
Ponec, R.3
-
131
-
-
84886024381
-
-
Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches. Kluwer Academic, Amsterdam
-
Carbo, R. Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches. Kluwer Academic, Amsterdam, 1995.
-
(1995)
-
-
Carbo, R.1
-
132
-
-
84987067987
-
-
Carbo, R.; Arnau, J.; Leyda, L. Int. J. Quantum Chem. 1980, 17, 1185-1189.
-
(1980)
Int. J. Quantum Chem.
, vol.17
, pp. 1185-1189
-
-
Carbo, R.1
Arnau, J.2
Leyda, L.3
-
133
-
-
21844491809
-
-
Carbo, R.; Besalu, E.; Amat, L.; Fradera, X. J. Math. Chem. 1995, 18, 237-246.
-
(1995)
J. Math. Chem.
, vol.18
, pp. 237-246
-
-
Carbo, R.1
Besalu, E.2
Amat, L.3
Fradera, X.4
-
135
-
-
0000135769
-
-
Carbo, R.; Calabuig, B.; Vera, L.; Besalu, E. Adv. Quantum Chem. 1994, 25, 253-313.
-
(1994)
Adv. Quantum Chem.
, vol.25
, pp. 253-313
-
-
Carbo, R.1
Calabuig, B.2
Vera, L.3
Besalu, E.4
-
136
-
-
84886075613
-
-
Advances in Molecular Similarity. JAI Press, Greenwich, CT
-
Carbo-Dorca, R.; Mezey, P. G. Advances in Molecular Similarity. JAI Press, Greenwich, CT, 1996.
-
(1996)
-
-
Carbo-Dorca, R.1
Mezey, P.G.2
-
137
-
-
84886069575
-
-
Molecular Quantum Similarity in QSAR and Drug Design. Springer-Verlag Berlin
-
Carbo-Dorca, R.; Robert, D.; Amat, L.; Girones, X.; Besalu, E. Molecular Quantum Similarity in QSAR and Drug Design. Springer-Verlag, Berlin, 2000.
-
-
-
Carbo-Dorca, R.1
Robert, D.2
Amat, L.3
Girones, X.4
Besalu, E.5
-
141
-
-
84962473660
-
-
Ponec, R.; Amat, L.; Carbo-Dorca, R. J. Comput.-Aided Mol. Des. 1999, 13, 259-279.
-
(1999)
J. Comput.-Aided Mol. Des.
, vol.13
, pp. 259-279
-
-
Ponec, R.1
Amat, L.2
Carbo-Dorca, R.3
-
142
-
-
84962406699
-
-
Ponec, R.; Amat, L.; Carbo-Dorca, R. J. Phys. Org. Chem. 1999, 12, 447-454.
-
(1999)
J. Phys. Org. Chem.
, vol.12
, pp. 447-454
-
-
Ponec, R.1
Amat, L.2
Carbo-Dorca, R.3
-
144
-
-
0036019877
-
-
Popelier, P. L. A.; Chaudry, U. A.; Smith, P. J. Perkin Trans. 2002, II, 1231-1237.
-
(2002)
Perkin Trans.
, vol.2
, pp. 1231-1237
-
-
Popelier, P.L.A.1
Chaudry, U.A.2
Smith, P.J.3
-
145
-
-
0034181713
-
-
Leherte, L.; Meurice, N.; Vercauteren, D. P. J. Chem. Inf. Comput. Sci . 2000, 40, 816-832.
-
(2000)
J. Chem. Inf. Comput. Sci
, vol.40
, pp. 816-832
-
-
Leherte, L.1
Meurice, N.2
Vercauteren, D.P.3
-
147
-
-
0028819599
-
-
Todeschini, R.; Gramatica, P.; Provenzani, R. Chemometr. Intell. Lab. Syst. 1995, 27, 221-229.
-
(1995)
Chemometr. Intell. Lab. Syst.
, vol.27
, pp. 221-229
-
-
Todeschini, R.1
Gramatica, P.2
Provenzani, R.3
-
148
-
-
84984376233
-
-
Todeschini, R.; Lasagni, M.; Marengo, E. J. Chemometr. 1994, 8, 263-272.
-
(1994)
J. Chemometr.
, vol.8
, pp. 263-272
-
-
Todeschini, R.1
Lasagni, M.2
Marengo, E.3
-
149
-
-
0036589086
-
-
Consonni, V.; Todeschini, R.; Pavan, M. J. Chem. Inf. Comput. Sci . 2002, 42, 682-692.
-
(2002)
J. Chem. Inf. Comput. Sci
, vol.42
, pp. 682-692
-
-
Consonni, V.1
Todeschini, R.2
Pavan, M.3
-
150
-
-
0036589142
-
-
Consonni, V.; Todeschini, R.; Pavan, M.; Gramatica, P. J. Chem. Inf. Model., 2002, 42, 693-705.
-
(2002)
J. Chem. Inf. Model.
, vol.42
, pp. 693-705
-
-
Consonni, V.1
Todeschini, R.2
Pavan, M.3
Gramatica, P.4
-
151
-
-
0000405995
-
-
Gasteiger, J.; Sadowski, J.; Schuur, J.; Selzer, P.; Steinhauer, L.; Steinhauer, V. J. Chem. Inf. Comput. Sci . 1996, 36, 1030-1037.
-
(1996)
J. Chem. Inf. Comput. Sci
, vol.36
, pp. 1030-1037
-
-
Gasteiger, J.1
Sadowski, J.2
Schuur, J.3
Selzer, P.4
Steinhauer, L.5
Steinhauer, V.6
-
153
-
-
84886002812
-
-
DALI.
-
Holm, L.; Sander, C. DALI. http://ekhidna.biocenter.helsinki.fi/dali_server.
-
-
-
Holm, L.1
Sander, C.2
-
154
-
-
33747390488
-
-
Daras, P.; Zarpalas, D.; Axenopoulos, A.; Tzovaras, D.; Strintzis, M. G. IEEE/ACM Trans. Comput. Biol. Bioinf. 2006, 3(3).
-
(2006)
IEEE/ACM Trans. Comput. Biol. Bioinf.
, vol.3
, Issue.3
-
-
Daras, P.1
Zarpalas, D.2
Axenopoulos, A.3
Tzovaras, D.4
Strintzis, M.G.5
-
155
-
-
84886009489
-
-
In Binding Pocket Shape Analysis for Protein Function Prediction, LASR Workshop on Quantitative Biology, Shape Analysis, and Wavelets, Leeds, UK
-
Morris, R. J.; Kahraman, A.; Funkhouser, T.; Najmanovich, R.; Stockwell, G.; Glaser, F.; Laskowski, R.; Thornton, J. M. In Binding Pocket Shape Analysis for Protein Function Prediction, LASR Workshop on Quantitative Biology, Shape Analysis, and Wavelets, Leeds, UK, 2005.
-
(2005)
-
-
Morris, R.J.1
Kahraman, A.2
Funkhouser, T.3
Najmanovich, R.4
Stockwell, G.5
Glaser, F.6
Laskowski, R.7
Thornton, J.M.8
-
156
-
-
19544389524
-
-
Morris, R. J.; Najmanovich, R. J.; Kahraman, A.; Thornton, J. M. Bioinformatics 2005, 21(10), 2347-2355.
-
(2005)
Bioinformatics
, vol.21
, Issue.10
, pp. 2347-2355
-
-
Morris, R.J.1
Najmanovich, R.J.2
Kahraman, A.3
Thornton, J.M.4
-
159
-
-
34848848829
-
-
Nebel, J. C.; Herzyk, P.; Gilbert, D. R. BMC Bioinf . 2007, 8, 321.
-
(2007)
BMC Bioinf
, vol.8
, pp. 321
-
-
Nebel, J.C.1
Herzyk, P.2
Gilbert, D.R.3
-
163
-
-
84885974538
-
-
Design, Development and Utilization of Novel Molecular Descriptors and Machine Learning Methods. Rensselaer Polytechnic Institute, Troy, NY
-
Luo, Q. Design, Development and Utilization of Novel Molecular Descriptors and Machine Learning Methods. Rensselaer Polytechnic Institute, Troy, NY, 2006.
-
(2006)
-
-
Luo, Q.1
-
164
-
-
84886007905
-
-
In Prediction of Protein Affinity in HIC Systems Using State-of-the-Art Modeling Techniques. New York Academy of Sciences, Brooklyn, NY
-
Cramer, S. M. In Prediction of Protein Affinity in HIC Systems Using State-of-the-Art Modeling Techniques. New York Academy of Sciences, Brooklyn, NY, 2005.
-
(2005)
-
-
Cramer, S.M.1
-
165
-
-
84886070170
-
-
New tools for virtual high-throughput screening. Presented at the ACS National Meeting, San Francisco
-
Sukumar, N.; Breneman, C. M.; Sundling, C. M. New tools for virtual high-throughput screening. Presented at the ACS National Meeting, San Francisco, 2006.
-
(2006)
-
-
Sukumar, N.1
Breneman, C.M.2
Sundling, C.M.3
-
166
-
-
84886043631
-
-
Investigation of chemically selective displacers using robotic high throughput screening, SPR, NMR and MD simulations. Presented at the ACS National Meeting, Boston
-
Morrison, C.; McCallum, S.; Godawat, R.; Moore, J. A.; Garde, S.; Cramer, S. M. Investigation of chemically selective displacers using robotic high throughput screening, SPR, NMR and MD simulations. Presented at the ACS National Meeting, Boston, 2007.
-
(2007)
-
-
Morrison, C.1
McCallum, S.2
Godawat, R.3
Moore, J.A.4
Garde, S.5
Cramer, S.M.6
-
167
-
-
0030702446
-
-
Phys. Rev. E 1996, 53(5), R4310-R4313. Garde, S.,Hummer G. Paulaitis M. E.,Garcia A. E."Hydration of biological macromolecules: From small solutes to proteins and nucleic acids".in Proc. 1996 MRS Fall Meet. Symp. Stat. Mech. Phys. Biol., eds. D. Wirtz, T. C. Halsey
-
Garde, S.; Hummer, G.; Garcia, A. E.; Pratt, L. R.; Paulaitis, M. E. Phys. Rev. E 1996, 53(5), R4310-R4313. Garde, S.; Hummer, G.; Paulaitis, M. E.; Garcia, A. E. "Hydration of biological macromolecules: From small solutes to proteins and nucleic acids", in Proc. 1996 MRS Fall Meet. Symp. Stat. Mech. Phys. Biol., eds. D. Wirtz, T. C. Halsey, 1997, 463, 21.
-
(1997)
, vol.463
, pp. 21
-
-
Garde, S.1
Hummer, G.2
Garcia, A.E.3
Pratt, L.R.4
Paulaitis, M.E.5
-
168
-
-
84886064840
-
-
TAE augmented scoring functions: application to enzymatic and nonenzymatic proteins. Presented at the 235th ACS National Meeting, New Orleans, LA
-
Das, S.; Breneman, C. M.; Sukumar, N.; Ryan, M. D. TAE augmented scoring functions: application to enzymatic and nonenzymatic proteins. Presented at the 235th ACS National Meeting, New Orleans, LA, 2008.
-
(2008)
-
-
Das, S.1
Breneman, C.M.2
Sukumar, N.3
Ryan, M.D.4
-
169
-
-
33646251585
-
-
Oloff, S.; Zhang, S.; Sukumar, N.; Breneman, C.; Tropsha, A. J. Chem. Inf. Model. 2006, 46(2), 844-851.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, Issue.2
, pp. 844-851
-
-
Oloff, S.1
Zhang, S.2
Sukumar, N.3
Breneman, C.4
Tropsha, A.5
-
171
-
-
1842690601
-
-
Bender, A.; Mussa, H. Y.; Glen, R. C. J. Chem. Inf. Comput. Sci . 2004, 44, 170-178.
-
(2004)
J. Chem. Inf. Comput. Sci
, vol.44
, pp. 170-178
-
-
Bender, A.1
Mussa, H.Y.2
Glen, R.C.3
-
172
-
-
84886059793
-
-
Testing the limits of a QSAR model: How many cases are actually needed to develop a reliable predictive model? Presented at the 235th ACS National Meeting, New Orleans, LA
-
Sundling, C. M.; Breneman, C. M.; Embrechts, M. J.; Huang, C.; Wu, X.; Sukumar, N. Testing the limits of a QSAR model: How many cases are actually needed to develop a reliable predictive model? Presented at the 235th ACS National Meeting, New Orleans, LA, 2008.
-
(2008)
-
-
Sundling, C.M.1
Breneman, C.M.2
Embrechts, M.J.3
Huang, C.4
Wu, X.5
Sukumar, N.6
-
173
-
-
84885998324
-
-
QSAR model stability: How much information is in the data? Presented at the 235th ACS National Meeting, New Orleans, LA
-
Ryan, D.; McLellan, M.; Breneman, C. M. QSAR model stability: How much information is in the data? Presented at the 235th ACS National Meeting, New Orleans, LA, 2008.
-
(2008)
-
-
Ryan, D.1
McLellan, M.2
Breneman, C.M.3
-
174
-
-
0022649317
-
-
Audry, E.; Dubost, J.-P.; Colleter, J.-C.; Dallet, P. Eur. J. Med. Chem. Chim. Ther. 1986, 21, 71.
-
(1986)
Eur. J. Med. Chem. Chim. Ther.
, vol.21
, pp. 71
-
-
Audry, E.1
Dubost, J.P.2
Colleter, J.C.3
Dallet, P.4
-
175
-
-
0027673371
-
-
Heiden, W.; Moeckel, G.; Brickmann, J. J. Comput.-Aided Mol. Des. 1993, 7, 503-514.
-
(1993)
J. Comput.-Aided Mol. Des.
, vol.7
, pp. 503-514
-
-
Heiden, W.1
Moeckel, G.2
Brickmann, J.3
-
176
-
-
84886063381
-
-
Density-Functional Theory of Atoms and Molecules. Oxford University Press, New York
-
Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules. Oxford University Press, New York, 1989.
-
(1989)
-
-
Parr, R.G.1
Yang, W.2
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