-
1
-
-
14544278461
-
Recent methodologies for the estimation of n-octanol/water partition coefficients and their use in the prediction of membrane transport properties of drugs
-
Klopman G., and Zhu H. Recent methodologies for the estimation of n-octanol/water partition coefficients and their use in the prediction of membrane transport properties of drugs. Mini Rev. Med. Chem. 5 (2005) 127-133
-
(2005)
Mini Rev. Med. Chem.
, vol.5
, pp. 127-133
-
-
Klopman, G.1
Zhu, H.2
-
2
-
-
13844270669
-
Polyparameter linear free energy relationships for estimating the equilibrium partition of organic compounds between water and the natural organic matter in soils and sediments
-
Nguyen T.H., Goss K.U., and Ball W.P. Polyparameter linear free energy relationships for estimating the equilibrium partition of organic compounds between water and the natural organic matter in soils and sediments. Environ. Sci. Technol. 39 (2005) 913-924
-
(2005)
Environ. Sci. Technol.
, vol.39
, pp. 913-924
-
-
Nguyen, T.H.1
Goss, K.U.2
Ball, W.P.3
-
3
-
-
18344369056
-
Critical body residues linked to octanol-water partitioning, organism composition, and LC50 QSARs: meta-analysis and model
-
Hendriks A.J., Traas T.P., and Huijbregts M.A. Critical body residues linked to octanol-water partitioning, organism composition, and LC50 QSARs: meta-analysis and model. Environ. Sci. Technol. 39 (2005) 3226-3236
-
(2005)
Environ. Sci. Technol.
, vol.39
, pp. 3226-3236
-
-
Hendriks, A.J.1
Traas, T.P.2
Huijbregts, M.A.3
-
4
-
-
12244273713
-
Quantitative structure-pharmacokinetic relationships for drug distribution properties by using general regression neural network
-
Yap C.W., and Chen Y.Z. Quantitative structure-pharmacokinetic relationships for drug distribution properties by using general regression neural network. J. Pharm. Sci. 94 (2005) 153-168
-
(2005)
J. Pharm. Sci.
, vol.94
, pp. 153-168
-
-
Yap, C.W.1
Chen, Y.Z.2
-
5
-
-
0025350095
-
Prediction of drug distribution into human milk from physicochemical characteristics
-
Atkinson H.C., and Begg E.J. Prediction of drug distribution into human milk from physicochemical characteristics. Clin. Pharmacokinet. 18 (1990) 151-167
-
(1990)
Clin. Pharmacokinet.
, vol.18
, pp. 151-167
-
-
Atkinson, H.C.1
Begg, E.J.2
-
6
-
-
33751088535
-
Prediction of the sorption of organic compounds into soil organic matter from molecular structure
-
Schuurmann G., Ebert R.U., and Kuhne R. Prediction of the sorption of organic compounds into soil organic matter from molecular structure. Environ. Sci. Technol. 40 (2006) 7005-7011
-
(2006)
Environ. Sci. Technol.
, vol.40
, pp. 7005-7011
-
-
Schuurmann, G.1
Ebert, R.U.2
Kuhne, R.3
-
8
-
-
0037262940
-
What are the limits of applicability for graph theoretic descriptors in QSPR/QSAR? modeling dipole moments of aromatic compounds with TOPS-MODE descriptors
-
Estrada E., and González-Díaz H. What are the limits of applicability for graph theoretic descriptors in QSPR/QSAR? modeling dipole moments of aromatic compounds with TOPS-MODE descriptors. J. Chem. Inf. Comput. Sci. 43 (2003) 75-84
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 75-84
-
-
Estrada, E.1
González-Díaz, H.2
-
10
-
-
4043133700
-
Markovian Backbone Negentropies: molecular descriptors for protein research. I. Predicting protein stability in Arc repressor mutants
-
Ramos de Armas R., González-Díaz H., Molina R., and Uriarte E. Markovian Backbone Negentropies: molecular descriptors for protein research. I. Predicting protein stability in Arc repressor mutants. Proteins 56 (2004) 715-723
-
(2004)
Proteins
, vol.56
, pp. 715-723
-
-
Ramos de Armas, R.1
González-Díaz, H.2
Molina, R.3
Uriarte, E.4
-
11
-
-
1542712870
-
TOPS-MODE versus DRAGON descriptors to predict permeability coefficients through low-density polyethylene
-
Perez Gonzalez M., and Morales Helguera A. TOPS-MODE versus DRAGON descriptors to predict permeability coefficients through low-density polyethylene. J. Comput. Aided Mol. Des. 17 (2003) 665-672
-
(2003)
J. Comput. Aided Mol. Des.
, vol.17
, pp. 665-672
-
-
Perez Gonzalez, M.1
Morales Helguera, A.2
-
13
-
-
32644459555
-
Electrons and hydrogen-bond connectivity in liquid water
-
Fernandez-Serra M.V., and Artacho E. Electrons and hydrogen-bond connectivity in liquid water. Phys. Rev. Lett. 96 (2006) 016404
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 016404
-
-
Fernandez-Serra, M.V.1
Artacho, E.2
-
14
-
-
34548047531
-
Assessing functional connectivity in the human brain by fMRI
-
Rogers B.P., Morgan V.L., Newton A.T., and Gore J.C. Assessing functional connectivity in the human brain by fMRI. Magn. Reson. Imaging 25 10 (2007) 1347-1357
-
(2007)
Magn. Reson. Imaging
, vol.25
, Issue.10
, pp. 1347-1357
-
-
Rogers, B.P.1
Morgan, V.L.2
Newton, A.T.3
Gore, J.C.4
-
16
-
-
24744468755
-
From single genes to co-expression networks: extracting knowledge from barley functional genomics
-
Faccioli P., Provero P., Herrmann C., Stanca A.M., Morcia C., and Terzi V. From single genes to co-expression networks: extracting knowledge from barley functional genomics. Plant Mol. Biol. 58 (2005) 739-750
-
(2005)
Plant Mol. Biol.
, vol.58
, pp. 739-750
-
-
Faccioli, P.1
Provero, P.2
Herrmann, C.3
Stanca, A.M.4
Morcia, C.5
Terzi, V.6
-
17
-
-
0037199968
-
Hierarchical organization of modularity in metabolic networks
-
Ravasz E., Somera A.L., Mongru D.A., Oltvai Z.N., and Barabasi A.L. Hierarchical organization of modularity in metabolic networks. Science 297 (2002) 1551-1555
-
(2002)
Science
, vol.297
, pp. 1551-1555
-
-
Ravasz, E.1
Somera, A.L.2
Mongru, D.A.3
Oltvai, Z.N.4
Barabasi, A.L.5
-
18
-
-
4043109116
-
Sexual network analysis of a gonorrhoea outbreak
-
De P., Singh A.E., Wong T., Yacoub W., and Jolly A.M. Sexual network analysis of a gonorrhoea outbreak. Sex. Transm. Infect. 80 (2004) 280-285
-
(2004)
Sex. Transm. Infect.
, vol.80
, pp. 280-285
-
-
De, P.1
Singh, A.E.2
Wong, T.3
Yacoub, W.4
Jolly, A.M.5
-
19
-
-
40549099037
-
Linked: The New Science of Networks (review)
-
Menke R. Linked: The New Science of Networks (review). Perspect. Biol. Med. 47 (2004) 300-303
-
(2004)
Perspect. Biol. Med.
, vol.47
, pp. 300-303
-
-
Menke, R.1
-
20
-
-
12444269951
-
Unified Markov thermodynamics based on stochastic forms to classify drugs considering molecular structure, partition system, and biological species: distribution of the antimicrobial G1 on rat tissues
-
Gonzalez-Diaz H., Aguero G., Cabrera M.A., Molina R., Santana L., Uriarte E., Delogu G., and Castanedo N. Unified Markov thermodynamics based on stochastic forms to classify drugs considering molecular structure, partition system, and biological species: distribution of the antimicrobial G1 on rat tissues. Bioorg. Med. Chem. Lett. 15 (2005) 551-557
-
(2005)
Bioorg. Med. Chem. Lett.
, vol.15
, pp. 551-557
-
-
Gonzalez-Diaz, H.1
Aguero, G.2
Cabrera, M.A.3
Molina, R.4
Santana, L.5
Uriarte, E.6
Delogu, G.7
Castanedo, N.8
-
21
-
-
33746075173
-
Unify QSAR approach to antimicrobials. Part 1: predicting antifungal activity against different species
-
Gonzalez-Diaz H., Prado-Prado F.J., Santana L., and Uriarte E. Unify QSAR approach to antimicrobials. Part 1: predicting antifungal activity against different species. Bioorg. Med. Chem. 14 (2006) 5973-5980
-
(2006)
Bioorg. Med. Chem.
, vol.14
, pp. 5973-5980
-
-
Gonzalez-Diaz, H.1
Prado-Prado, F.J.2
Santana, L.3
Uriarte, E.4
-
22
-
-
39049100511
-
Unified QSAR and network-based computational chemistry approach to antimicrobials, Part 1: multispecies activity models for antifungals
-
González-Díaz H., and Prado-Prado F. Unified QSAR and network-based computational chemistry approach to antimicrobials, Part 1: multispecies activity models for antifungals. J. Comput. Chem. 29 (2008) 656-657
-
(2008)
J. Comput. Chem.
, vol.29
, pp. 656-657
-
-
González-Díaz, H.1
Prado-Prado, F.2
-
23
-
-
33845316136
-
Unified QSAR approach to antimicrobials. Part 2: Predicting activity against more than 90 different species in order to halt antibacterial resistance
-
Prado-Prado F., González-Díaz H., Santana L., and Uriarte E. Unified QSAR approach to antimicrobials. Part 2: Predicting activity against more than 90 different species in order to halt antibacterial resistance. Bioorg. Med. Chem. 15 (2007) 897-902
-
(2007)
Bioorg. Med. Chem.
, vol.15
, pp. 897-902
-
-
Prado-Prado, F.1
González-Díaz, H.2
Santana, L.3
Uriarte, E.4
-
24
-
-
33746075173
-
Unify QSAR approach to antimicrobials. Part 1: Predicting antifungal activity against different species
-
González-Díaz H., Prado-Prado F.J., Santana L., and Uriarte E. Unify QSAR approach to antimicrobials. Part 1: Predicting antifungal activity against different species. Bioorg. Med. Chem. 14 (2006) 5973-5980
-
(2006)
Bioorg. Med. Chem.
, vol.14
, pp. 5973-5980
-
-
González-Díaz, H.1
Prado-Prado, F.J.2
Santana, L.3
Uriarte, E.4
-
25
-
-
44449088493
-
Unified QSAR approach to antimicrobials. Part 3: First multi-tasking QSAR model for Input-Coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds
-
Prado-Prado F.J., González-Díaz H., Martinez de la Vega O., Ubeira F.M., and Chou K.C. Unified QSAR approach to antimicrobials. Part 3: First multi-tasking QSAR model for Input-Coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds. Bioorg. Med. Chem. 16 (2008) 5871-5880
-
(2008)
Bioorg. Med. Chem.
, vol.16
, pp. 5871-5880
-
-
Prado-Prado, F.J.1
González-Díaz, H.2
Martinez de la Vega, O.3
Ubeira, F.M.4
Chou, K.C.5
-
26
-
-
53349162368
-
-
H. González-Díaz, R. Molina-Ruiz, and I. Hernandez, MARCH-INSIDE version 3.0 (MARkov CHains INvariants for SImulation & DEsign), 2007, MARCH-INSIDE v3.0 (MARkov CHains INvariants for SImulation & DEsign); Windows supported version under request to the main author contact email: gonzalezdiazh@yahoo.es.
-
H. González-Díaz, R. Molina-Ruiz, and I. Hernandez, MARCH-INSIDE version 3.0 (MARkov CHains INvariants for SImulation & DEsign), 2007, MARCH-INSIDE v3.0 (MARkov CHains INvariants for SImulation & DEsign); Windows supported version under request to the main author contact email: gonzalezdiazh@yahoo.es.
-
-
-
-
27
-
-
53349165938
-
-
V. Batagelj, and A. Mrvar, Pajek 1.15. (2006).
-
V. Batagelj, and A. Mrvar, Pajek 1.15. (2006).
-
-
-
-
28
-
-
53349178719
-
-
D. Koschützki, CentiBiN Version 1.4.2, 2006, pp. CentiBiN Version 1.4.2, Centralities in Biological Networks © 2004-2006 Dirk Koschützki Research Group Network Analysis, IPK Gatersleben, Germany.
-
D. Koschützki, CentiBiN Version 1.4.2, 2006, pp. CentiBiN Version 1.4.2, Centralities in Biological Networks © 2004-2006 Dirk Koschützki Research Group Network Analysis, IPK Gatersleben, Germany.
-
-
-
-
29
-
-
0142083716
-
-
Statsoft Inc.
-
Statsoft_Inc. STATISTICA (2001), Statsoft Inc.
-
(2001)
STATISTICA
-
-
-
31
-
-
0029692312
-
Methods for evaluating intestinal permeability and metabolism in vitro
-
Borchardt R.T. (Ed), Plenum Press, New York
-
Smith P.L. Methods for evaluating intestinal permeability and metabolism in vitro. In: Borchardt R.T. (Ed). Models for Assessing Drug Absorption and Metabolism (1996), Plenum Press, New York 13-34
-
(1996)
Models for Assessing Drug Absorption and Metabolism
, pp. 13-34
-
-
Smith, P.L.1
-
32
-
-
36348979773
-
Dragon method for finding novel tyrosinase inhibitors: biosilico identification and experimental in vitro assays
-
Casanola-Martin G.M., Marrero-Ponce Y., Khan M.T., Ather A., Khan K.M., Torrens F., and Rotondo R. Dragon method for finding novel tyrosinase inhibitors: biosilico identification and experimental in vitro assays. Eur. J. Med. Chem. 42 (2007) 1370-1381
-
(2007)
Eur. J. Med. Chem.
, vol.42
, pp. 1370-1381
-
-
Casanola-Martin, G.M.1
Marrero-Ponce, Y.2
Khan, M.T.3
Ather, A.4
Khan, K.M.5
Torrens, F.6
Rotondo, R.7
-
33
-
-
33845972688
-
TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-based linear indices
-
Casanola-Martin G.M., Marrero-Ponce Y., Khan M.T., Ather A., Sultan S., Torrens F., and Rotondo R. TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-based linear indices. Bioorg. Med. Chem. 15 (2007) 1483-1503
-
(2007)
Bioorg. Med. Chem.
, vol.15
, pp. 1483-1503
-
-
Casanola-Martin, G.M.1
Marrero-Ponce, Y.2
Khan, M.T.3
Ather, A.4
Sultan, S.5
Torrens, F.6
Rotondo, R.7
-
34
-
-
34347209077
-
Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification
-
Castillo-Garit J.A., Marrero-Ponce Y., Torrens F., and Rotondo R. Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification. J. Mol. Graph. Model. 26 (2007) 32-47
-
(2007)
J. Mol. Graph. Model.
, vol.26
, pp. 32-47
-
-
Castillo-Garit, J.A.1
Marrero-Ponce, Y.2
Torrens, F.3
Rotondo, R.4
-
35
-
-
36348998526
-
Prediction of Tyrosinase Inhibition Activity Using Atom-Based Bilinear Indices
-
Marrero-Ponce Y., Khan M.T., Casanola Martin G.M., Ather A., Sultankhodzhaev M.N., Torrens F., and Rotondo R. Prediction of Tyrosinase Inhibition Activity Using Atom-Based Bilinear Indices. ChemMedChem vol. 2 (2007) 449-478
-
(2007)
ChemMedChem
, vol.2
, pp. 449-478
-
-
Marrero-Ponce, Y.1
Khan, M.T.2
Casanola Martin, G.M.3
Ather, A.4
Sultankhodzhaev, M.N.5
Torrens, F.6
Rotondo, R.7
-
36
-
-
0027918133
-
Vectorization of drugs. A winsome concept with delicate practical applications
-
Joly V., and Yeni P. Vectorization of drugs. A winsome concept with delicate practical applications. Rev. Prat. 43 (1993) 2100-2103
-
(1993)
Rev. Prat.
, vol.43
, pp. 2100-2103
-
-
Joly, V.1
Yeni, P.2
-
37
-
-
18044374814
-
Improved brain uptake and pharmacological activity profile of morphine-6-glucuronide using a peptide vector-mediated strategy
-
Temsamani J., Bonnafous C., Rousselle C., Fraisse Y., Clair P., Granier L.A., Rees A.R., Kaczorek M., and Scherrmann J.M. Improved brain uptake and pharmacological activity profile of morphine-6-glucuronide using a peptide vector-mediated strategy. J. Pharmacol. Exp. Ther. 313 (2005) 712-719
-
(2005)
J. Pharmacol. Exp. Ther.
, vol.313
, pp. 712-719
-
-
Temsamani, J.1
Bonnafous, C.2
Rousselle, C.3
Fraisse, Y.4
Clair, P.5
Granier, L.A.6
Rees, A.R.7
Kaczorek, M.8
Scherrmann, J.M.9
-
38
-
-
0000635215
-
-
Blondeau J.M., Castañedo N., Gonzalez O., Medina R., and Silveira E. Antimicrob. Agents Chemother. 11 (1999) 1663
-
(1999)
Antimicrob. Agents Chemother.
, vol.11
, pp. 1663
-
-
Blondeau, J.M.1
Castañedo, N.2
Gonzalez, O.3
Medina, R.4
Silveira, E.5
|