-
1
-
-
62149151392
-
Material solubility-photovoltaic performance relationship in the design of novel fullerene derivatives for bulk heterojunction solar cells
-
doi:10.1002/adfm.200801189
-
Troshin PA, Hoppe H, Renz J et al (2009) Material solubility-photovoltaic performance relationship in the design of novel fullerene derivatives for bulk heterojunction solar cells. Adv Funct Mater 19:779-788. doi:10.1002/adfm. 200801189
-
(2009)
Adv Funct Mater
, vol.19
, pp. 779-788
-
-
Troshin, P.A.1
Hoppe, H.2
Renz, J.3
-
2
-
-
0023965741
-
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
-
doi:10.1021/ci00057a005
-
Weininger D (1988) SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J Chem Inf Comput Sci 28:31-36. doi:10.1021/ci00057a005
-
(1988)
J Chem Inf Comput Sci
, vol.28
, pp. 31-36
-
-
Weininger, D.1
-
3
-
-
0024664539
-
SMILES. 2. Algorithm for generation of unique SMILES notation
-
doi:10.1021/ci00062a008
-
Weininger D, Weininger A, Weininger JL (1989) SMILES. 2. Algorithm for generation of unique SMILES notation. J Chem Inf Comput Sci 29:97-101. doi:10.1021/ci00062a008
-
(1989)
J Chem Inf Comput Sci
, vol.29
, pp. 97-101
-
-
Weininger, D.1
Weininger, A.2
Weininger, J.L.3
-
4
-
-
0000144425
-
SMILES. 3. DEPICT. Graphical depiction of chemical structures
-
doi:10.1021/ci00067a005
-
Weininger D (1990) SMILES. 3. DEPICT. Graphical depiction of chemical structures. J Chem Inf Comput Sci 30:237-243. doi:10.1021/ci00067a005
-
(1990)
J Chem Inf Comput Sci
, vol.30
, pp. 237-243
-
-
Weininger, D.1
-
5
-
-
69949166798
-
-
version 11.00 Toronto, ON, Canada
-
ACD/ChemSketch Freeware, version 11.00 (2007) Advanced Chemistry Development, Inc., Toronto, ON, Canada. www.acdlabs.com
-
(2007)
ACD/ChemSketch Freeware
-
-
-
6
-
-
18344367660
-
LINGO, an efficient holographic text based method to calculate biophysical properties and intermolecular similarities
-
DOI 10.1021/ci0496797
-
Vidal D, Thormann M, Pons M (2005) LINGO, an efficient holographic text based method to calculate biophysical properties and intermolecular similarities. J Chem Inf Model 45:386-393. doi:10.1021/ci0496797 (Pubitemid 40635347)
-
(2005)
Journal of Chemical Information and Modeling
, vol.45
, Issue.2
, pp. 386-393
-
-
Vidal, D.1
Thormann, M.2
Pons, M.3
-
7
-
-
33646238921
-
A novel search engine for virtual screening of very large databases
-
doi:10.1021/ci050458q
-
Vidal D, Thormann M, Pons M (2006) A novel search engine for virtual screening of very large databases. J Chem Inf Model 46:836-843. doi:10.1021/ci050458q
-
(2006)
J Chem Inf Model
, vol.46
, pp. 836-843
-
-
Vidal, D.1
Thormann, M.2
Pons, M.3
-
8
-
-
34447536506
-
Structure-based discovery of new small molecule inhibitors of low molecular weight protein tyrosine phosphatase
-
DOI 10.1016/j.ejmech.2007.01.017, PII S0223523407000554
-
Vidal D, Blobel J, Pérez Y et al (2007) Structure-based discovery of new small molecule inhibitors of low molecular weight protein tyrosine phosphatise. Eur JMed Chem 42:1102-1108. doi:10.1016/j.ejmech.2007.01.017 (Pubitemid 47082529)
-
(2007)
European Journal of Medicinal Chemistry
, vol.42
, Issue.8
, pp. 1102-1108
-
-
Vidal, D.1
Blobel, J.2
Perez, Y.3
Thormann, M.4
Pons, M.5
-
9
-
-
34249681192
-
60in organic solvents using optimal descriptors calculated with SMILES
-
DOI 10.1016/j.cplett.2007.04.094, PII S0009261407005660
-
Toropov AA, Leszczynska D, Leszczynski J (2007) QSPR study on solubility of fullerene C60 in organic solvents using optimal descriptors calculated with SMILES. Chem Phys Lett 441: 119-122. doi:10.1016/j.cplett.2007.04.094 (Pubitemid 46829053)
-
(2007)
Chemical Physics Letters
, vol.441
, Issue.1-3
, pp. 119-122
-
-
Toropov, A.A.1
Leszczynska, D.2
Leszczynski, J.3
-
10
-
-
41249089633
-
QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES
-
DOI 10.1016/j.ejmech.2007.05.007, PII S0223523407002279
-
Toropov AA, Toropova AP, Raska I Jr (2008) QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES. Eur J Med Chem 43:714-740 (Pubitemid 351446143)
-
(2008)
European Journal of Medicinal Chemistry
, vol.43
, Issue.4
, pp. 714-740
-
-
Toropov, A.A.1
Toropova, A.P.2
Raska Jr., I.3
-
11
-
-
43049147993
-
Additive SMILES-based optimal descriptors in QSAR modeling bee toxicity: Using rare SMILES attributes to define the applicability domain
-
doi:10.1016/j.bmc.2008.03.048
-
ToropovAA, Benfenati E (2008) Additive SMILES-based optimal descriptors in QSAR modeling bee toxicity: Using rare SMILES attributes to define the applicability domain. Bioorg Med Chem 16:4801-4809. doi:10.1016/j.bmc.2008.03. 048
-
(2008)
Bioorg Med Chem
, vol.16
, pp. 4801-4809
-
-
Toropov, A.A.1
Benfenati, E.2
-
12
-
-
48949091001
-
QSPR modeling for enthalpies of formation of organometallic compounds by means of SMILES-based optimal descriptors
-
doi:10.1016/j.cplett.2008.07.027
-
Toropov AA, Toropova AP, Benfenati E (2008) QSPR modeling for enthalpies of formation of organometallic compounds by means of SMILES-based optimal descriptors. Chem Phys Lett 461:343-347. doi:10.1016/j.cplett.2008.07.027
-
(2008)
Chem Phys Lett
, vol.461
, pp. 343-347
-
-
Toropov, A.A.1
Toropova, A.P.2
Benfenati, E.3
-
13
-
-
54949113678
-
Multiple linear regression analysis and optimal descriptors: Predicting the cholesteryl ester transfer protein inhibition activity
-
doi:10.1002/qsar.200710006
-
Rasulev BF, Toropov AA, Hamme AT II et al (2008) Multiple linear regression analysis and optimal descriptors: predicting the cholesteryl ester transfer protein inhibition activity. QSAR Comb Sci 27:595-606. doi:10.1002/qsar.200710006
-
(2008)
QSAR Comb Sci
, vol.27
, pp. 595-606
-
-
Rasulev, B.F.1
Toropov, A.A.2
Hamme II, A.T.3
-
14
-
-
34250628511
-
QSAR modeling of acute toxicity for nitrobenzene derivatives towards rats: Comparative analysis by MLRA and optimal descriptors
-
DOI 10.1002/qsar.200610135
-
Toropov AA, Rasulev BF, Leszczynski J (2007) QSAR modeling of acute toxicity for nitrobenzene derivatives towards rats: comparative analysis by MLRA and optimal descriptors. QSAR Comb Sci 26:686-693. doi:10.1002/qsar.200610135 (Pubitemid 46932856)
-
(2007)
QSAR and Combinatorial Science
, vol.26
, Issue.5
, pp. 686-693
-
-
Toropov, A.A.1
Rasulev, B.F.2
Leszczynski, J.3
-
15
-
-
27744444218
-
Accurate quantitative structure-property relationship model to predict the solubility of C60 in various solvents based on a novel approach using a least-squares support vector machine
-
doi:10.1021/jp052223n
-
LiuH,Yao X, ZhangRet al (2005) Accurate quantitative structure-property relationship model to predict the solubility of C60 in various solvents based on a novel approach using a least-squares support vector machine. J Phys Chem B 109:20565-20571. doi:10.1021/jp052223n
-
(2005)
J Phys Chem B
, vol.109
, pp. 20565-20571
-
-
Liu, H.1
Yao, X.2
Zhang, R.3
-
16
-
-
38149048424
-
A molecular-based model for prediction of solubility of C60 fullerene in various solvents
-
doi:10.1080/15363830701779315
-
Gharagheizi F, Alamdari RF (2008) A molecular-based model for prediction of solubility of C60 fullerene in various solvents. Fuller Nanotub Car N 16:40-57. doi:10.1080/15363830701779315
-
(2008)
Fuller Nanotub Car N
, vol.16
, pp. 40-57
-
-
Gharagheizi, F.1
Alamdari, R.F.2
-
18
-
-
55549144296
-
3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors
-
doi:10.1016/j.bmcl.2008.09.107
-
Durdagi S, Mavromoustakos T, Papadopoulos MG (2008) 3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors. Bioorg Med Chem Lett 18:6283-6289. doi:10.1016/j.bmcl.2008.09.107
-
(2008)
Bioorg Med Chem Lett
, vol.18
, pp. 6283-6289
-
-
Durdagi, S.1
Mavromoustakos, T.2
Papadopoulos, M.G.3
-
19
-
-
55749100817
-
Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations
-
doi:10.1016/j.bmc.2008.10.039
-
Durdagi S, Mavromoustakos T, Chronakis N et al (2008) Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations. Bioorg Med Chem 16:9957-9974. doi:10.1016/j.bmc.2008.10.039
-
(2008)
Bioorg Med Chem
, vol.16
, pp. 9957-9974
-
-
Durdagi, S.1
Mavromoustakos, T.2
Chronakis, N.3
-
20
-
-
46149119619
-
The effect of nitroaromatics' composition on their toxicity in vivo: Novel, efficient non-additive 1D QSAR analysis
-
doi:10.1016/j.chemosphere.2008.04.045
-
Kuz'min VE, Muratov EN, Artemenko AG et al (2008) The effect of nitroaromatics' composition on their toxicity in vivo: novel, efficient non-additive 1D QSAR analysis. Chemosphere 72:1373-1380. doi:10.1016/j. chemosphere.2008.04.045
-
(2008)
Chemosphere
, vol.72
, pp. 1373-1380
-
-
Kuz'min, V.E.1
Muratov, E.N.2
Artemenko, A.G.3
-
21
-
-
33750352001
-
A novel QSAR model for evaluating and predicting the inhibition activity of dipeptidyl aspartyl fluoromethylketones
-
DOI 10.1002/qsar.200530208
-
Afantitis A,Melagraki G, Sarimveis H et al (2006) A novel QSAR model for evaluating and predicting the inhibition activity of dipeptidyl aspartyl fluoromethylketones. QSAR Comb Sci 25:928-935. doi:10.1002/qsar.200530208 (Pubitemid 44621668)
-
(2006)
QSAR and Combinatorial Science
, vol.25
, Issue.10
, pp. 928-935
-
-
Afantitis, A.1
Melagraki, G.2
Sarimveis, H.3
Koutentis, P.A.4
Markopoulos, J.5
Igglessi-Markopoulou, O.6
-
22
-
-
33646186931
-
Prediction of intrinsic viscosity in polymer-solvent combinations using a QSPR model
-
doi:10.1016/j.polymer.2006.02.060
-
Afantitis A, Melagraki G, Sarimveis H et al (2006) Prediction of intrinsic viscosity in polymer-solvent combinations using a QSPR model. Polymer 47:3240-3248. doi:10.1016/j.polymer.2006.02.060
-
(2006)
Polymer
, vol.47
, pp. 3240-3248
-
-
Afantitis, A.1
Melagraki, G.2
Sarimveis, H.3
-
23
-
-
50949087588
-
QSPR-based estimation of the atmospheric persistence for chloronaphthalene congeners
-
doi:10.1016/j.atmosenv.2008.04.048
-
Puzyn T, Mostrag A, Suzuki N et al (2008) QSPR-based estimation of the atmospheric persistence for chloronaphthalene congeners. Atmos Environ 42:6627-6636. doi:10.1016/j.atmosenv.2008.04.048
-
(2008)
Atmos Environ
, vol.42
, pp. 6627-6636
-
-
Puzyn, T.1
Mostrag, A.2
Suzuki, N.3
-
24
-
-
48249109059
-
How do the partitioning properties of polyhalogenated POPs change when chlorine is replaced with bromine
-
doi:10.1021/es8002348
-
Puzyn T, Suzuki N, Haranczyk M (2008) How do the partitioning properties of polyhalogenated POPs change when chlorine is replaced with bromine. Environ Sci Tech 42:5189-5195. doi:10.1021/es8002348
-
(2008)
Environ Sci Tech
, vol.42
, pp. 5189-5195
-
-
Puzyn, T.1
Suzuki, N.2
Haranczyk, M.3
-
25
-
-
47349097011
-
Calculation of quantum-mechanical descriptors for QSPR at the DFT level: Is it necessary?
-
doi:10.1021/ci800021p
-
Puzyn T, Suzuki N, HaranczykMet al (2008) Calculation of quantum-mechanical descriptors for QSPR at the DFT level: is it necessary?. J Chem Inf Model 48:1174-1180. doi:10.1021/ci800021p
-
(2008)
J Chem Inf Model
, vol.48
, pp. 1174-1180
-
-
Puzyn, T.1
Suzuki, N.2
Haranczyk, M.3
-
26
-
-
27544453026
-
The graph of atomic orbitals and its basic properties. 2. Zagreb indices
-
Gutman I, Furtula B, ToropovAAet al (2005) The graph of atomic orbitals and its basic properties. 2. Zagreb indices. MATCH Commun Math Comput Chem 53:225-230
-
(2005)
MATCH Commun Math Comput Chem
, vol.53
, pp. 225-230
-
-
Gutman, I.1
Furtula, B.2
Toropov, A.A.3
-
27
-
-
22544462557
-
QSPR modeling of Gibbs free energy of organic compounds by weighting of nearest neighboring codes
-
DOI 10.1007/s11224-005-4462-0
-
Castro EA, Toropova AP, Toropov AA et al (2005) QSPR modeling of Gibbs free energy of organic compounds by weighting of nearest neighboring codes. Struct Chem 16:305-324. doi:10.1007/s11224-005-4462-0 (Pubitemid 41016380)
-
(2005)
Structural Chemistry
, vol.16
, Issue.3
, pp. 305-324
-
-
Castro, E.A.1
Toropova, A.P.2
Toropov, A.A.3
Mukhamedjanova, D.V.4
-
28
-
-
33646249822
-
QSPR modeling of thewater solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants
-
doi:10.1007/s00894-004-0224-7
-
RoyK, ToropovAA (2005) QSPR modeling of thewater solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants. J Mol Model 11:89-96. doi:10.1007/s00894-004-0224-7
-
(2005)
J Mol Model
, vol.11
, pp. 89-96
-
-
Roy, K.1
Toropov, A.A.2
-
29
-
-
8544232743
-
QSPR modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants
-
DOI 10.1023/B:MODI.0000047498.49219.ab
-
Duchowicz PR, Castro EA, Toropov AA et al (2004) QSPR modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants. Mol Divers 8:325-330. doi:10.1023/B:MODI.0000047498.49219.ab (Pubitemid 39491367)
-
(2004)
Molecular Diversity
, vol.8
, Issue.4
, pp. 325-330
-
-
Duchowicz, P.R.1
Castro, E.A.2
Toropov, A.A.3
Nesterov, I.V.4
Nabiev, O.M.5
-
30
-
-
3042640297
-
QSARmodeling of aldehyde toxicity against a protozoan, Tetrahymena pyriformis by optimization of correlation weights of nearest neighboring codes
-
doi:10.1016/j.theochem.2004.04.020
-
ToropovAA, BenfenatiE (2004) QSARmodeling of aldehyde toxicity against a protozoan, Tetrahymena pyriformis by optimization of correlation weights of nearest neighboring codes. J Mol Struct THEOCHEM 679:225-228. doi:10.1016/j.theochem.2004.04.020
-
(2004)
J Mol Struct THEOCHEM
, vol.679
, pp. 225-228
-
-
Toropov, A.A.1
Benfenati, E.2
-
31
-
-
1942436729
-
QSAR modeling of aldehyde toxicity by means of optimisation of correlation weights of nearest neighbouring codes
-
doi:10.1016/j.theochem.2004.01.023
-
Toropov AA, Benfenati E (2004) QSAR modeling of aldehyde toxicity by means of optimisation of correlation weights of nearest neighbouring codes. J Mol Struct THEOCHEM 676:165-169. doi:10.1016/j.theochem.2004.01.023
-
(2004)
J Mol Struct THEOCHEM
, vol.676
, pp. 165-169
-
-
Toropov, A.A.1
Benfenati, E.2
-
32
-
-
61849085398
-
QSAR Studies of CYP2D6 Inhibitor Aryloxypropanolamines Using 2D and 3D Descriptors
-
doi:10.1111/j.1747-0285.2009.00791.x
-
Roy PP, Roy K (2009) QSAR Studies of CYP2D6 Inhibitor Aryloxypropanolamines Using 2D and 3D Descriptors. Chem Biol Drug Des 73:442-455. doi:10.1111/j.1747-0285.2009.00791.x
-
(2009)
Chem Biol Drug des
, vol.73
, pp. 442-455
-
-
Roy, P.P.1
Roy, K.2
-
33
-
-
68949156167
-
Additive SMILESbased carcinogenicity models: Probabilistic principles in the search for robust predictions
-
doi:10.3390/ijms10073106
-
ToropovAA,Toropova AP,BenfenatiE (2009) Additive SMILESbased carcinogenicity models: probabilistic principles in the search for robust predictions. Int J Mol Sci 10:3106-3127. doi:10.3390/ijms10073106
-
(2009)
Int J Mol Sci
, vol.10
, pp. 3106-3127
-
-
Toropov, A.A.1
Toropova, A.P.2
Benfenati, E.3
|