-
1
-
-
0002656809
-
-
Ferguson, A.M., Patterson, D.E., Garr, C. & Underiner, T. (1996) J. Biomol. Screen. 1, 65-73.
-
(1996)
J. Biomol. Screen.
, vol.1
, pp. 65-73
-
-
Ferguson, A.M.1
Patterson, D.E.2
Garr, C.3
Underiner, T.4
-
2
-
-
77956847917
-
-
Moos, W.H., Green, G.D. & Pavia, M.R. (1993) Annu. Rep. Med. Chem. 28, 315-324.
-
(1993)
Annu. Rep. Med. Chem.
, vol.28
, pp. 315-324
-
-
Moos, W.H.1
Green, G.D.2
Pavia, M.R.3
-
5
-
-
0023192524
-
-
Hellberg, S., Sjöström, M., Skagerberg, B. & Wold, S. (1987) J. Med. Chem. 30, 1126-1135.
-
(1987)
J. Med. Chem.
, vol.30
, pp. 1126-1135
-
-
Hellberg, S.1
Sjöström, M.2
Skagerberg, B.3
Wold, S.4
-
10
-
-
0000410659
-
-
(G.P. Ellis & G.B. West, eds.) Elsevier, Amsterdam
-
7 c. Stahle, L. & Wold, S. (1988) in Progress in Medicinal Chemistry (G.P. Ellis & G.B. West, eds.) pp. 292-338, Elsevier, Amsterdam.
-
(1988)
Progress Medicinal Chemistry
, pp. 292-338
-
-
Stahle, L.1
Wold, S.2
-
11
-
-
0003851901
-
-
(B.R. Kowalski, ed.) NATO, ISI Series C 138, D. Reidel Publ. Co., Dordrecht, Holland
-
7d. Wold, S., Albano, C., Dunn, W.J., III, Edlund , U., Esbensen, K., Geladi, P., Hellberg, S., Johanson, E., Lindberg, W. & Sjöström, M. (1984) in Chemometrics: Mathematics and Statistics in Chemistry (B.R. Kowalski, ed.) NATO, ISI Series C 138, pp. 17-96, D. Reidel Publ. Co., Dordrecht, Holland.
-
(1984)
Chemometrics: Mathematics and Statistics in Chemistry
, pp. 17-96
-
-
Wold, S.1
Albano, C.2
Dunn III, W.J.3
Edlund, U.4
Esbensen, K.5
Geladi, P.6
Hellberg, S.7
Johanson, E.8
Lindberg, W.9
Sjöström, M.10
-
12
-
-
84984286248
-
-
Rännar, S., Lindgren, F., Geladi, P. & Wold, S. J. Chemometrics 1994, 8, 111-125.
-
(1994)
J. Chemometrics
, vol.8
, pp. 111-125
-
-
Rännar, S.1
Lindgren, F.2
Geladi, P.3
Wold, S.4
-
13
-
-
0004074760
-
-
Wiley, New York
-
Box, G.E.P., Hunter, W.G. & Hunter, J.S. (1978) Statistics for Experimenters, Wiley, New York.
-
(1978)
Statistics for Experimenters
-
-
Box, G.E.P.1
Hunter, W.G.2
Hunter, J.S.3
-
14
-
-
0022636036
-
-
Hellberg, S., Sjöström, M. & Wold, S. (1986) Acta Chem. Scand., Ser. B 40, 135-140.
-
(1986)
Acta Chem. Scand., Ser. B
, vol.40
, pp. 135-140
-
-
Hellberg, S.1
Sjöström, M.2
Wold, S.3
-
15
-
-
0025811052
-
-
Hellberg, S., Eriksson, L., Jonsson, J., Lindgren, F., Sjöström, M., Skagerberg, B., Wold, S. & Andrews, P. (1991) Int. J. Peptide Protein Res. 37, 414-414.
-
(1991)
Int. J. Peptide Protein Res.
, vol.37
, pp. 414-414
-
-
Hellberg, S.1
Eriksson, L.2
Jonsson, J.3
Lindgren, F.4
Sjöström, M.5
Skagerberg, B.6
Wold, S.7
Andrews, P.8
-
16
-
-
0025118940
-
-
Eriksson, L., Jonsson, J., Hellberg, S., Lindgren, F., Skagerberg, B., Sjöström, M. & Wold, S. (1990) Acta Chem. Scand. 44, 50-56.
-
(1990)
Acta Chem. Scand.
, vol.44
, pp. 50-56
-
-
Eriksson, L.1
Jonsson, J.2
Hellberg, S.3
Lindgren, F.4
Skagerberg, B.5
Sjöström, M.6
Wold, S.7
-
17
-
-
7844234910
-
-
Jonsson, J., Eriksson, L., Hellberg, S., Sjöström, M. & Wold, S. (1992) Quant. Struct. Act. Relat. 35, 204-209.
-
(1992)
Quant. Struct. Act. Relat.
, vol.35
, pp. 204-209
-
-
Jonsson, J.1
Eriksson, L.2
Hellberg, S.3
Sjöström, M.4
Wold, S.5
-
18
-
-
0030914453
-
-
Norinder, U., Rivira, C. & Undén, A. (1997) J. Peptide Res. 49, 155-162.
-
(1997)
J. Peptide Res.
, vol.49
, pp. 155-162
-
-
Norinder, U.1
Rivira, C.2
Undén, A.3
-
19
-
-
0030914367
-
-
Mee, R.P., Auton, T.R. & Morgan, P.J. (1997) J. Peptide Res. 49, 89-102.
-
(1997)
J. Peptide Res.
, vol.49
, pp. 89-102
-
-
Mee, R.P.1
Auton, T.R.2
Morgan, P.J.3
-
20
-
-
0023751431
-
-
Cramer, R.D. III, Patterson, D.E. & Bunce, J.E. (1988) J. Am. Chem. Soc. 110, 5959-5967.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959-5967
-
-
Cramer III, R.D.1
Patterson, D.E.2
Bunce, J.E.3
-
21
-
-
0041446875
-
-
Clark, M., Cramer, R.D. III, Jones, D.M., Patterson, D.E. & Simeroth, P.E. (1990) Tetrahed. Comp. Meth. 3, 47-59.
-
(1990)
Tetrahed. Comp. Meth.
, vol.3
, pp. 47-59
-
-
Clark, M.1
Cramer III, R.D.2
Jones, D.M.3
Patterson, D.E.4
Simeroth, P.E.5
-
24
-
-
0026321381
-
-
Norinder, U. (1991) Peptides 12, 1223-1227.
-
(1991)
Peptides
, vol.12
, pp. 1223-1227
-
-
Norinder, U.1
-
25
-
-
0029783934
-
-
Patterson, D. E., Cramer, R.D. III, Ferguson, A. M., Clark, R. D. & Weinberger, L. E. (1996) J. Med. Chem. 39, 3049-3059
-
(1996)
J. Med. Chem.
, vol.39
, pp. 3049-3059
-
-
Patterson, D.E.1
Cramer III, R.D.2
Ferguson, A.M.3
Clark, R.D.4
Weinberger, L.E.5
-
26
-
-
0027944195
-
-
Klebe, G., Abraham, U. & Mietzner, T. (1994) J. Med. Chem. 37, 4130-4146.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 4130-4146
-
-
Klebe, G.1
Abraham, U.2
Mietzner, T.3
-
27
-
-
0010420988
-
-
Anaheim, CA, COMP3
-
23a. Brown, R. D., Bures, M. G. & Martin, Y. C. (1995) American Chemical Society Meeting, Anaheim, CA, COMP3.
-
(1995)
American Chemical Society Meeting
-
-
Brown, R.D.1
Bures, M.G.2
Martin, Y.C.3
-
30
-
-
0028953765
-
-
Martin, E.J., Blaney, J.M., Siani, M.A., Spellmeyer, D.C., Wong, A.K. & Moss, W.H. (1995) J. Med. Chem. 38, 1431-1436.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 1431-1436
-
-
Martin, E.J.1
Blaney, J.M.2
Siani, M.A.3
Spellmeyer, D.C.4
Wong, A.K.5
Moss, W.H.6
-
33
-
-
7844229603
-
-
Tripos Inc., S. Hanley Road, St. Louis, MO 63144, USA
-
SYBYL Molecular Modelling Package, Version 6.3, Tripos Inc., 1699 S. Hanley Road, St. Louis, MO 63144, USA.
-
(1699)
SYBYL Molecular Modelling Package, Version 6.3
-
-
-
34
-
-
7844226800
-
-
Tripos Inc., S. Hanley Road, St. Louis, MO 63144, USA
-
UNITY Chemical Information Software, Version 2.6, Tripos Inc., 1699 S. Hanley Road, St. Louis, MO 63144, USA.
-
(1699)
UNITY Chemical Information Software, Version 2.6
-
-
-
35
-
-
15444347018
-
-
Tripos Inc., S. Hanley Road, St. Louis, MO 63144, USA
-
For details and setup files to compute fingerprints, see UNITY Chemical Information Software, Version 2.5, Reference Guide pp. 45-58, Tripos Inc., 1699 S. Hanley Road, St. Louis, MO 63144, USA.
-
(1699)
UNITY Chemical Information Software, Version 2.5, Reference Guide
, pp. 45-58
-
-
-
36
-
-
0021757436
-
-
31a. Weiner, J.S., Kollman, P.A., Case, D.A., Singh, U.C., Ghio, C., Alagona, G., Profeta, S. & Weiner, P.A. (1984) J. Am. Chem. Soc. 106, 765-784.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 765-784
-
-
Weiner, J.S.1
Kollman, P.A.2
Case, D.A.3
Singh, U.C.4
Ghio, C.5
Alagona, G.6
Profeta, S.7
Weiner, P.A.8
-
37
-
-
7844250999
-
-
Used in the Sybyl 6.3 implementation (Kollman_All)
-
31b. Used in the Sybyl 6.3 implementation (Kollman_All).
-
-
-
-
39
-
-
0024716284
-
-
32b. Viswanadhan, V.N., Chose, A.K., Revankar, G.R. & Robins, R.K. (1989) J. Chem. Inf. Comput. Sci. 29, 163-172.
-
(1989)
J. Chem. Inf. Comput. Sci.
, vol.29
, pp. 163-172
-
-
Viswanadhan, V.N.1
Chose, A.K.2
Revankar, G.R.3
Robins, R.K.4
-
43
-
-
45949123735
-
-
35b. Wold, S., Esbensen, K. & Geladi, P. Chemom. Intell. Lab. Syst. 1987, 2, 37-52.
-
(1987)
Chemom. Intell. Lab. Syst.
, vol.2
, pp. 37-52
-
-
Wold, S.1
Esbensen, K.2
Geladi, P.3
-
44
-
-
84984286248
-
-
Rännar, S., Lindgren, F., Geladi, P. & Wold, S. (1994) J. Chemometrics 8, 111-125.
-
(1994)
J. Chemometrics
, vol.8
, pp. 111-125
-
-
Rännar, S.1
Lindgren, F.2
Geladi, P.3
Wold, S.4
-
45
-
-
0003102794
-
-
(Kubinyi, H., ed.), ESCOM: Leiden, The Netherlands
-
37a. Thibaut, U., Folkers, G., Klebe, G., Kubinyi, H., Merz, A. & Rognan, D. [1993] in 3D QSAR in Drug Design. Theory, Methods and Applications (Kubinyi, H., ed.), pp. 711-717, ESCOM: Leiden, The Netherlands.
-
(1993)
3D QSAR in Drug Design. Theory, Methods and Applications
, pp. 711-717
-
-
Thibaut, U.1
Folkers, G.2
Klebe, G.3
Kubinyi, H.4
Merz, A.5
Rognan, D.6
-
46
-
-
0002165646
-
-
(Kubinyi, H., ed.), ESCOM: Leiden, The Netherlands
-
37b. Folkers, G., Merz, A. & Rognan, D. (1993) in 3D QSAR in Drug Design. Theory, Methods and Applications (Kubinyi, H., ed.), pp. 583-616, ESCOM: Leiden, The Netherlands.
-
(1993)
3D QSAR in Drug Design. Theory, Methods and Applications
, pp. 583-616
-
-
Folkers, G.1
Merz, A.2
Rognan, D.3
-
47
-
-
0003146832
-
-
(Kubinyi, H., ed.), ESCOM: Leiden, The Netherlands
-
37c. Cramer, R. D., III, DePriest, S. A., Patterson, D. E., Hecht, P. (1993) in 3D QSAR in Drug Design. Theory, Methods and Applications (Kubinyi, H., ed.), pp. 443-485, ESCOM: Leiden, The Netherlands.
-
(1993)
3D QSAR in Drug Design. Theory, Methods and Applications
, pp. 443-485
-
-
Cramer III, R.D.1
DePriest, S.A.2
Patterson, D.E.3
Hecht, P.4
-
48
-
-
7844244485
-
-
note
-
This averaged density is defined as number of points within an area divided by that area. The entire x,y space refers to the rectangle with o,o as lower left and max(x),max(y) as upper right corner.
-
-
-
-
49
-
-
7844231119
-
-
note
-
2 has one degree of freedom, a value above 3.84 is significant at P > 0.95. Thus any value greater than 3.84 for any data set -descriptor validation is a statistical significant validation of this descriptor with this data set.
-
-
-
-
50
-
-
7844234204
-
-
(Horowitz, Z.P., ed.) Urban & Schwarzenberg, Baltimore
-
Cushman, D.W., Cheung, H.-S., Sabo, E.F. & Ondetti, M.A. (1981) in Proceedings of the A.N. Richards Symposium, May 8-9, 1980 (Horowitz, Z.P., ed.) pp. 3-25, Urban & Schwarzenberg, Baltimore.
-
(1981)
Proceedings of the A.N. Richards Symposium, May 8-9, 1980
, pp. 3-25
-
-
Cushman, D.W.1
Cheung, H.-S.2
Sabo, E.F.3
Ondetti, M.A.4
-
51
-
-
0023428914
-
-
Asao, M., Iwamura, H., Akamatsu, M. & Fujita, T. (1987) J. Med. Chem. 30, 1873-1878.
-
(1987)
J. Med. Chem.
, vol.30
, pp. 1873-1878
-
-
Asao, M.1
Iwamura, H.2
Akamatsu, M.3
Fujita, T.4
-
52
-
-
0018240719
-
-
42a. Ufkes, J.G.R., Visser, B.J., Heuver, G. & van der Meer, C. (1978) Eur. J. Pharmacol. 50, 119.
-
(1978)
Eur. J. Pharmacol.
, vol.50
, pp. 119
-
-
Ufkes, J.G.R.1
Visser, B.J.2
Heuver, G.3
Van Der Meer, C.4
-
53
-
-
0020068060
-
-
42b. Ufkes, J.G.R., Visser, B.J., Heuver, G., Wynne, H.J. & van der Meer, C., (1982) Eur. J. Pharmacol. 79, 155.
-
(1982)
Eur. J. Pharmacol.
, vol.79
, pp. 155
-
-
Ufkes, J.G.R.1
Visser, B.J.2
Heuver, G.3
Wynne, H.J.4
Van Der Meer, C.5
-
56
-
-
0346029010
-
-
(Kubinyi, H., ed.) ESCOM: Leiden, The Netherlands
-
van de Waterbeemd, H., Clementi, S., Costantino, G., Carrupt, P.A. & Testa, B. (1993) in 3D-QSAR in Drug Design. Theory, Methods and Applications (Kubinyi, H., ed.) pp. 697-707, ESCOM: Leiden, The Netherlands,.
-
(1993)
3D-QSAR in Drug Design. Theory, Methods and Applications
, pp. 697-707
-
-
Van De Waterbeemd, H.1
Clementi, S.2
Costantino, G.3
Carrupt, P.A.4
Testa, B.5
-
57
-
-
7844233470
-
-
personal communication
-
Clementi, S., personal communication.
-
-
-
Clementi, S.1
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