-
2
-
-
50149087293
-
-
Artech House, Inc.
-
Bosse E, Roy J, Wark S. Concepts, models, and tools for information fusion. Norwood, MA: Artech House, Inc., 2007.
-
(2007)
Concepts, Models, and Tools For Information Fusion. Norwood, MA
-
-
Bosse, E.1
Roy, J.2
Wark, S.3
-
6
-
-
84958472483
-
On the connection between chemical constitution and physiological action. Pt 1. On the physiological action of the salts of the ammonium bases, derived from Strychnia, Brucia, Thebia, Codeia, Morphia, and Nicotia
-
Crum-Brown A, Fraser TR. On the connection between chemical constitution and physiological action. Pt 1. On the physiological action of the salts of the ammonium bases, derived from Strychnia, Brucia, Thebia, Codeia, Morphia, and Nicotia. T Roy Soc Edin 1868-1869;25:151-203.
-
T Roy Soc Edin 1868-1869
, vol.25
, pp. 151-203
-
-
Crum-Brown, A.1
Fraser, T.R.2
-
8
-
-
33644935398
-
The importance of outlier detection and training set selection for reliable environmental QSAR predictions
-
Furusjö E, Svenson A, Rahmberg M, Andersson M. The importance of outlier detection and training set selection for reliable environmental QSAR predictions. Chemosphere 2006;63:99-108.
-
(2006)
Chemosphere
, vol.63
, pp. 99-108
-
-
Furusjö, E.1
Svenson, A.2
Rahmberg, M.3
Andersson, M.4
-
9
-
-
11144325691
-
Partial least-squares regression: A tutorial
-
Geladi P, Kowalski BR. Partial least-squares regression: a tutorial. Anal Chim Acta 1986;185:1-17.
-
(1986)
Anal Chim Acta
, vol.185
, pp. 1-17
-
-
Geladi, P.1
Kowalski, B.R.2
-
11
-
-
84885102778
-
Advances in electronic structure theory: GAMESS a decade later
-
In: Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds.), Amsterdam: Elsevier
-
Gordon MS, Schmidt MW. Advances in electronic structure theory: GAMESS a decade later. In: Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds.): Theory and applications of computational chemistry: the first forty years (pp 1167-1189). Amsterdam: Elsevier, 2005.
-
(2005)
Theory and Applications of Computational Chemistry: The First Forty Years
, pp. 1167-1189
-
-
Gordon, M.S.1
Schmidt, M.W.2
-
13
-
-
33747866218
-
Some relations between reaction rates and equilibrium constants
-
Hammett LP. Some relations between reaction rates and equilibrium constants. Chem Rev 1935;17:125-36.
-
(1935)
Chem Rev
, vol.17
, pp. 125-136
-
-
Hammett, L.P.1
-
14
-
-
0002801544
-
The effect of structure upon the reactions of organic compounds. Ben-zene derivatives
-
Hammett LP. The effect of structure upon the reactions of organic compounds. Ben-zene derivatives. J Am Chem Soc 1937;59: 96-103.
-
(1937)
J Am Chem Soc
, vol.59
, pp. 96-103
-
-
Hammett, L.P.1
-
15
-
-
0040914011
-
p-σ-φ analysis. A method for the correlation of biological activity and chemical structure
-
Hansch C, Fujita T. p-σ-π analysis. A method for the correlation of biological activity and chemical structure. J Am Chem Soc 1964;86:1616-26.
-
(1964)
J Am Chem Soc
, vol.86
, pp. 1616-1626
-
-
Hansch, C.1
Fujita, T.2
-
16
-
-
0003792915
-
-
Washington, DC: American Chemical Society
-
Hansch C, Leo A. Exploring QSAR. Washington, DC: American Chemical Society, 1995.
-
(1995)
Exploring QSAR
-
-
Hansch, C.1
Leo, A.2
-
18
-
-
85162676194
-
PLS regression methods
-
Höskuldsson A. PLS regression methods. J Chemometr 1988;2:211-28.
-
(1988)
J Chemometr
, vol.2
, pp. 211-228
-
-
Höskuldsson, A.1
-
19
-
-
0001728908
-
Quantum-chemical descriptors in QSAR/ QSPR studies
-
Karelson M, Lobanov VS, Katritzky AR. Quantum-chemical descriptors in QSAR/ QSPR studies. Chem Rev 1996;96: 1027-44.
-
(1996)
Chem Rev
, vol.96
, pp. 1027-1044
-
-
Karelson, M.1
Lobanov, V.S.2
Katritzky, A.R.3
-
20
-
-
0141991885
-
MOLCAS: A program package for com-putational chemistry
-
Karlström G, Lindh R, Malmqvist P-Å, et al. MOLCAS: a program package for com-putational chemistry. Comput Mater Sci 2003;28:222-39.
-
(2003)
Comput Mater Sci
, vol.28
, pp. 222-239
-
-
Karlström, G.1
Lindh, R.2
Malmqvist P-Å3
-
21
-
-
0027692921
-
Traditional topological indices vs electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research
-
Katritzky AR, Gordeeva EV. Traditional topological indices vs electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research. J Chem Inf Comput Sci 1993;33:835-57.
-
(1993)
J Chem Inf Comput Sci
, vol.33
, pp. 835-857
-
-
Katritzky, A.R.1
Gordeeva, E.V.2
-
23
-
-
0034625269
-
High performance computational chemistry: An overview of NWChem a distributed parallel application
-
Kendall RA, Aprà E, Bernholdt DE, et al. High performance computational chemistry: An overview of NWChem a distributed parallel application. Comput Phys Commun 2000;128:260-83.
-
(2000)
Comput Phys Commun
, vol.128
, pp. 260-283
-
-
Kendall, R.A.1
Aprà, E.2
Bernholdt, D.E.3
-
24
-
-
34548785534
-
Outliers in SAR and QSAR: 2. Is a flexible binding site a possible source of outliers
-
Kim K. Outliers in SAR and QSAR: 2. Is a flexible binding site a possible source of outliers? J Comput Aid Mol Des 2007a;21: 421-35.
-
(2007)
J Comput Aid Mol Des
, vol.21
, pp. 421-435
-
-
Kim, K.1
-
25
-
-
33947195392
-
Outliers in SAR and QSAR: Is un-usual binding mode a possible source of outliers?
-
Kim K. Outliers in SAR and QSAR: Is un-usual binding mode a possible source of outliers? J Comput Aid Mol Des 2007b;21: 63-86.
-
(2007)
J Comput Aid Mol Des
, vol.21
, pp. 63-86
-
-
Kim, K.1
-
26
-
-
0034351504
-
A widely applicable set of descriptors
-
Labute P. A widely applicable set of descriptors. J Mol Graph Model 2000;18:464-77.
-
(2000)
J Mol Graph Model
, vol.18
, pp. 464-477
-
-
Labute, P.1
-
27
-
-
0010243675
-
Zur Theorie der AIkoholnarkose
-
Meyer H. Zur Theorie der AIkoholnarkose. Arch Exp Path Pharm 1899;42:109-18.
-
(1899)
Arch Exp Path Pharm
, vol.42
, pp. 109-118
-
-
Meyer, H.1
-
28
-
-
77951647590
-
-
Molecular Networks GmbH Computerchemie. ADRIANA.Code, Erlangen, Germany, 2008
-
Molecular Networks GmbH Computerchemie. ADRIANA.Code, Erlangen, Germany, 2008.
-
-
-
-
31
-
-
34248555144
-
Prediction of selectivity index of pentachlorophenol-imprinted polymers
-
Nantasenamat C, Tantimongcolwat T, Naenna T, Isarankura-Na-Ayudhya C, Prachayasittikul V. Prediction of selectivity index of pentachlorophenol-imprinted polymers. Excli J 2006;5:150-63.
-
(2006)
Excli J
, vol.5
, pp. 150-163
-
-
Nantasenamat, C.1
Tantimongcolwat, T.2
Naenna, T.3
Isarankura-Na-Ayudhya, C.4
Prachayasittikul, V.5
-
33
-
-
34247525611
-
Prediction of GFP spectral properties using artificial neural network
-
Nantasenamat C, Isarankura-Na-Ayudhya C, Tansila N, Naenna T, Prachayasittikul V. Prediction of GFP spectral properties using artificial neural network. J Comput Chem 2007b;28:1275-89.
-
(2007)
J Comput Chem
, vol.28
, pp. 1275-1289
-
-
Nantasenamat, C.1
Isarankura-Na-Ayudhya, C.2
Tansila, N.3
Naenna, T.4
Prachayasittikul, V.5
-
36
-
-
0000298961
-
The nature of chemical structure
-
Randić M. The nature of chemical structure. J Math Chem 1990;4:157-84.
-
(1990)
J Math Chem
, vol.4
, pp. 157-184
-
-
Randić, M.1
-
38
-
-
0000379046
-
Note sur le rapport entre la toxicité et les propriétes physiques des corps
-
Richet MC. Note sur le rapport entre la toxicité et les propriétes physiques des corps. Compt Rend Soc Biol (Paris) 1893;45:775-6.
-
(1893)
Compt Rend Soc Biol (Paris)
, vol.45
, pp. 775-776
-
-
Richet, M.C.1
-
39
-
-
84893169025
-
General atomic and molecular electronic structure system
-
Schmidt MW, Baldridge KK, Boatz JA, et al. General atomic and molecular electronic structure system. J Comput Chem 1993;14: 1347-63.
-
(1993)
J Comput Chem
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
-
40
-
-
77951633705
-
-
Schrödinger, Inc. Jaguar, Version 7.5207; Portland, OR, 2008
-
Schrödinger, Inc. Jaguar, Version 7.5207; Portland, OR, 2008.
-
-
-
-
41
-
-
33746563448
-
Advances in methods and algorithms in a modern quantum chemistry program package
-
Shao Y, Molnar LF, Jung Y, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Phys Chem Chem Phys 2006;8:3172-91.
-
(2006)
Phys Chem Chem Phys
, vol.8
, pp. 3172-3191
-
-
Shao, Y.1
Molnar, L.F.2
Jung, Y.3
-
42
-
-
77951638715
-
-
MOPAC2009, Colorado, USA
-
Stewart J. MOPAC2009, Colorado, USA, 2009.
-
(2009)
-
-
Stewart, J.1
-
43
-
-
77951627688
-
-
RECON, Version 5.5; New York, USA
-
Sukumar N, Breneman CM. RECON, Version 5.5; New York, USA, 2002.
-
(2002)
-
-
Sukumar, N.1
Breneman, C.M.2
-
44
-
-
0002824046
-
Separation of polar, steric and resonance effects in reactivity
-
In: Newman MS (ed.), New York: Wiley, 1956. Talete srl. DRAGON, Milano, Italy
-
Taft RW. Separation of polar, steric and resonance effects in reactivity. In: Newman MS (ed.): Steric effects in organic chemistry (pp 556-675). New York: Wiley, 1956. Talete srl. DRAGON, Milano, Italy, 2007.
-
(2007)
Steric Effects In Organic Chemistry
, pp. 556-675
-
-
Taft, R.W.1
-
45
-
-
27344459398
-
Virtual computational chemistry laboratory-design and description
-
Tetko IV, Gasteiger J, Todeschini R, et al. Virtual computational chemistry laboratory-design and description. J Comput Aid Mol Des 2005;19:453-63.
-
(2005)
J Comput Aid Mol Des
, vol.19
, pp. 453-463
-
-
Tetko, I.V.1
Gasteiger, J.2
Todeschini, R.3
-
48
-
-
0038724207
-
The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
-
Tropsha A, Gramatica P, Gombar VK. The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models. QSAR Comb Sci 2003;22:69-77.
-
(2003)
QSAR Comb Sci
, vol.22
, pp. 69-77
-
-
Tropsha, A.1
Gramatica, P.2
Gombar, V.K.3
-
49
-
-
20544451024
-
An approach toward the problem of outliers in QSAR
-
Verma RP, Hansch C. An approach toward the problem of outliers in QSAR. Bioorg Med Chem 2005;13:4597-621.
-
(2005)
Bioorg Med Chem
, vol.13
, pp. 4597-4621
-
-
Verma, R.P.1
Hansch, C.2
-
51
-
-
77951629176
-
-
Wavefunction, Inc. Spartan'04, Irvine, California, USA, 2004
-
Wavefunction, Inc. Spartan'04, Irvine, California, USA, 2004.
-
-
-
-
53
-
-
61349110709
-
Modeling the activity of furin inhibitors using artificial neural net-work
-
Worachartcheewan A, Nantasenamat C, Naenna T, Isarankura-Na-Ayudhya C, Prachayasittikul V. Modeling the activity of furin inhibitors using artificial neural net-work. Eur J Med Chem 2009;44:1664-73.
-
(2009)
Eur J Med Chem
, vol.44
, pp. 1664-1673
-
-
Worachartcheewan, A.1
Nantasenamat, C.2
Naenna, T.3
Isarankura-Na-Ayudhya, C.4
Prachayasittikul, V.5
-
54
-
-
0033779243
-
Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening
-
Xue L, Bajorath J. Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening. Comb Chem High Throughput Screening 2000;3:363-72.
-
(2000)
Comb Chem High Throughput Screening
, vol.3
, pp. 363-372
-
-
Xue, L.1
Bajorath, J.2
|