-
1
-
-
34447254270
-
Medicinal chemistry and bioinformatics-Current trends in drugs discovery with networks topological indices
-
Gonzalez-Diaz, H.; Vilar, S.; Santana, L.; Uriarte, E. Medicinal chemistry and bioinformatics-Current trends in drugs discovery with networks topological indices. Curr. Top. Med. Chem., 2007, 7, 1015-1029
-
(2007)
Curr. Top. Med. Chem
, vol.7
, pp. 1015-1029
-
-
Gonzalez-Diaz, H.1
Vilar, S.2
Santana, L.3
Uriarte, E.4
-
2
-
-
59149084486
-
Predicting antimicrobial drugs and targets with the MARCH-INSIDE approach
-
Gonzalez-Diaz, H.; Prado-Prado, F.; Ubeira, F.M. Predicting antimicrobial drugs and targets with the MARCH-INSIDE approach. Curr. Top. Med. Chem., 2008, 8, 1676-1690
-
(2008)
Curr. Top. Med. Chem.
, vol.8
, pp. 1676-1690
-
-
Gonzalez-Diaz, H.1
Prado-Prado, F.2
Ubeira, F.M.3
-
3
-
-
84925769817
-
Modelling complex metabolic reactions ecological systems, and financial-legal networks with MIANN models based on Markov-Wiener centralities
-
submitted
-
Duardo-Sanchez, A.; Munteanu, C.R.; Riera-Fernàndez, P.; López-Díaz, A.; Pazos, A.; Gonzàlez-Díaz, H. Modelling complex metabolic reactions, ecological systems, and financial-legal networks with MIANN models based on Markov-Wiener centralities. J. Chem. Inf. Model., 2013, submitted
-
(2013)
J. Chem. Inf. Model.
-
-
Duardo-Sanchez, A.1
Munteanu, C.R.2
Riera-Fernàndez, P.3
López-Díaz, A.4
Pazos, A.5
Gonzàlez-Díaz, H.6
-
4
-
-
84882738029
-
Bioinformatics and Quantitative Structure-Property Relationship (QSPR)
-
Gonzalez-Diaz, H. Bioinformatics and Quantitative Structure-Property Relationship (QSPR) Models. Curr. Bioinform., 2013, 8, 387-389
-
(2013)
Models. Curr. Bioinform.
, vol.8
, pp. 387-389
-
-
Gonzalez-Diaz, H.1
-
5
-
-
84875276111
-
The rucker-markov invariants of complex bio-systems: Applications in parasitology and neuroinformatics
-
Gonzalez-Diaz, H.; Riera-Fernandez, P.; Pazos, A.; Munteanu, C.R. The Rucker-Markov invariants of complex Bio-Systems: Applications in Parasitology and Neuroinformatics. Biosystems, 2013, 111, 199-207
-
(2013)
Biosystems
, vol.111
, pp. 199-207
-
-
Gonzalez-Diaz, H.1
Riera-Fernandez, P.2
Pazos, A.3
Munteanu, C.R.4
-
6
-
-
84882778686
-
Markov-randic indices for qspr re-evaluation of metabolic, parasite-host, fasciolosis spreading, brain cortex and legal-social complex networks
-
Riera-Fernandez, P.; Munteanu, C.R.; Martin-Romalde, R.; Duardo-Sanchez, A.; Gonzalez-Diaz, H. Markov-Randic Indices for QSPR Re-Evaluation of Metabolic, Parasite-Host, Fasciolosis Spreading, Brain Cortex and Legal-Social Complex Networks. Curr. Bioinform., 2013, 8, 401-415
-
(2013)
Curr. Bioinform.
, vol.8
, pp. 401-415
-
-
Riera-Fernandez, P.1
Munteanu, C.R.2
Martin-Romalde, R.3
Duardo-Sanchez, A.4
Gonzalez-Diaz, H.5
-
7
-
-
84887936819
-
General theory for multiple input-output perturbations in complex molecular systems.1. Linear qspr electronegativity models in physical, organic, and medicinal chemistry
-
Gonzalez-Diaz, H.; Arrasate, S.; Gomez-Sanjuan, A.; Sotomayor, N.; Lete, E.; Besada-Porto, L.; Ruso, J.M. General Theory for Multiple Input-Output Perturbations in Complex Molecular Systems. 1. Linear QSPR Electronegativity Models in Physical, Organic, and Medicinal Chemistry. Curr. Top. Med. Chem., 2013, 13, 1713-1741
-
(2013)
Curr. Top. Med. Chem.
, vol.13
, pp. 1713-1741
-
-
Gonzalez-Diaz, H.1
Arrasate, S.2
Gomez-Sanjuan, A.3
Sotomayor, N.4
Lete, E.5
Besada-Porto, L.6
Ruso, J.M.7
-
9
-
-
34547554407
-
Epicyclic orbits in a viscous fluid about a precessing rod: Theory and experiments at the micro-and macro-scales
-
Bouzarth, E.L.; Brooks, A.; Camassa, R.; Jing, H.; Leiterman, T.J.; McLaughlin, R.M.; Superfine, R.; Toledo, J.; Vicci, L. Epicyclic orbits in a viscous fluid about a precessing rod: Theory and experiments at the micro-and macro-scales. Phys. Rev. E Stat. Nonlin. Soft Matter Phys., 2007, 76, 016313
-
(2007)
Phys. Rev. e Stat. Nonlin. Soft Matter Phys.
, vol.76
, pp. 016313
-
-
Bouzarth, E.L.1
Brooks, A.2
Camassa, R.3
Jing, H.4
Leiterman, T.J.5
McLaughlin, R.M.6
Superfine, R.7
Toledo, J.8
Vicci, L.9
-
10
-
-
77951516344
-
Sur le probléme des trois corps et les équations de la dynamique
-
Poincaré, H. Sur le probléme des trois corps et les équations de la dynamique. Acta Math., 1890, 13, 1-270
-
(1890)
Acta Math.
, vol.13
, pp. 1-270
-
-
Poincaré, H.1
-
11
-
-
0031709523
-
Intrinsic protein electric fields: Basic non-covalent interactions and relationship to protein-induced Stark effects
-
Laberge, M. Intrinsic protein electric fields: basic non-covalent interactions and relationship to protein-induced Stark effects. Biochim. Biophys. Acta, 1998, 1386, 305-330
-
(1998)
Biochim. Biophys. Acta
, vol.1386
, pp. 305-330
-
-
Laberge, M.1
-
12
-
-
4243643990
-
Perturbation theory without wave functions for the Zeeman effect in hydrogen
-
Fernandez, F.M.; Morales, J.A. Perturbation theory without wave functions for the Zeeman effect in hydrogen. Phys. Rev. A, 1992, 46, 318-326
-
(1992)
Phys. Rev. A
, vol.46
, pp. 318-326
-
-
Fernandez, F.M.1
Morales, J.A.2
-
13
-
-
0030624708
-
Stark spectroscopy: Applications in chemistry biology, and materials science
-
Bublitz, G.U.; Boxer, S.G. Stark spectroscopy: Applications in chemistry, biology, and materials science. Annu. Rev. Phys. Chem., 1997, 48, 213-242
-
(1997)
Annu. Rev. Phys. Chem.
, vol.48
, pp. 213-242
-
-
Bublitz, G.U.1
Boxer, S.G.2
-
14
-
-
4244089640
-
Inverting the Rayleigh-Schrodinger perturbation series: Application to atomic stabilization by intense light
-
Baik, M.G.; Pont, M.; Shakeshaft, R. Inverting the Rayleigh-Schrodinger perturbation series: Application to atomic stabilization by intense light. Phys. Rev. A, 1995, 51, 3117-3120
-
(1995)
Phys. Rev. A
, vol.51
, pp. 3117-3120
-
-
Baik, M.G.1
Pont, M.2
Shakeshaft, R.3
-
15
-
-
20744452255
-
Rayleigh-Schrodinger perturbation theory for the anharmonic oscillator
-
Patnaik, P.K. Rayleigh-Schrodinger perturbation theory for the anharmonic oscillator. Phys. Rev. D Part. Fields, 1987, 35, 1234-1238
-
(1987)
Phys. Rev. D Part. Fields
, vol.35
, pp. 1234-1238
-
-
Patnaik, P.K.1
-
16
-
-
84859527557
-
A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies
-
Bloino, J.; Barone, V. A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies. J. Chem. Phys., 2012, 136, 124108
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 124108
-
-
Bloino, J.1
Barone, V.2
-
17
-
-
6944251055
-
Note on an Approximation Treatment for Many-Electron Systems
-
Møller, C.; Plesset, M.S. Note on an Approximation Treatment for Many-Electron Systems. Phys. Rev., 1934, 46, 618-622
-
(1934)
Phys. Rev.
, vol.46
, pp. 618-622
-
-
Møller, C.1
Plesset, M.S.2
-
18
-
-
84866927707
-
Molecular gradient for second-order Moller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme
-
Kristensen, K.; Jorgensen, P.; Jansik, B.; Kjaergaard, T.; Reine, S. Molecular gradient for second-order Moller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme. J. Chem. Phys., 2012, 137, 114102
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 114102
-
-
Kristensen, K.1
Jorgensen, P.2
Jansik, B.3
Kjaergaard, T.4
Reine, S.5
-
19
-
-
84877974165
-
Analytic energy gradients for the orbital-optimized second-order Moller-Plesset perturbation theory
-
Bozkaya, U.; Sherrill, C.D. Analytic energy gradients for the orbital-optimized second-order Moller-Plesset perturbation theory. J. Chem. Phys., 2013, 138, 184103
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 184103
-
-
Bozkaya, U.1
Sherrill, C.D.2
-
20
-
-
84874258392
-
Explicitly correlated atomic orbital basis second order Moller-Plesset theory
-
Hollman, D.S.; Wilke, J.J.; Schaefer, H.F. Explicitly correlated atomic orbital basis second order Moller-Plesset theory. J. Chem. Phys., 2013, 138, 064107
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 064107
-
-
Hollman, D.S.1
Wilke, J.J.2
Schaefer, H.F.3
-
21
-
-
84873579521
-
An effective energy gradient expression for divide-and-conquer second-order Moller-Plesset perturbation theory
-
Kobayashi, M.; Nakai, H. An effective energy gradient expression for divide-and-conquer second-order Moller-Plesset perturbation theory. J. Chem. Phys., 2013, 138, 044102
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 044102
-
-
Kobayashi, M.1
Nakai, H.2
-
22
-
-
84878722551
-
Ambient reaction kinetics of atmospheric oxygenated organics with the OH radical: A computational methodology study
-
Elm, J.; Jorgensen, S.; Bilde, M.; Mikkelsen, K.V. Ambient reaction kinetics of atmospheric oxygenated organics with the OH radical: A computational methodology study. Phys. Chem. Chem. Phys., 2013, 15, 9636-9645
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 9636-9645
-
-
Elm, J.1
Jorgensen, S.2
Bilde, M.3
Mikkelsen, K.V.4
-
23
-
-
84880141523
-
A Journey Through the Potential Energy Surfaces for the Isomerization and Decomposition Reactions of the Telluroformaldehyde Analogs: HA=Te and HFA=Te (A=C, Si and Ge)
-
Jaufeerally, N.B.; Abdallah, H.H.; Ramasami, P.; Schaefer, H.F. A Journey Through the Potential Energy Surfaces for the Isomerization and Decomposition Reactions of the Telluroformaldehyde Analogs: HA=Te and HFA=Te (A=C, Si and Ge). J. Phys. Chem. A, 2013
-
(2013)
J. Phys. Chem. A
-
-
Jaufeerally, N.B.1
Abdallah, H.H.2
Ramasami, P.3
Schaefer, H.F.4
-
24
-
-
84879379256
-
Theoretical Study of Reactivity of Ge(II)-hydride Compound: Comparison with Rh(I)-Hydride Complex and Prediction of Full Catalytic Cycle by Ge(II)-hydride
-
Takagi, N.; Sakaki, S. Theoretical Study of Reactivity of Ge(II)-hydride Compound: Comparison with Rh(I)-Hydride Complex and Prediction of Full Catalytic Cycle by Ge(II)-hydride. J. Am. Chem. Soc., 2013, 135, 8955-8965
-
(2013)
J. Am. Chem. Soc.
, vol.135
, pp. 8955-8965
-
-
Takagi, N.1
Sakaki, S.2
-
26
-
-
84880154439
-
Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes
-
Huggins, D.J.; Payne, M.C. Assessing the Accuracy of Inhomogeneous Fluid Solvation Theory In Predicting Hydration Free Energies Of Simple Solutes. J. Phys. Chem. B, 2013
-
(2013)
J. Phys. Chem. B
-
-
Huggins, D.J.1
Payne, M.C.2
-
27
-
-
84860354431
-
Benchmarking the thermodynamic analysis of water molecules around a model beta sheet
-
Huggins, D.J. Benchmarking the thermodynamic analysis of water molecules around a model beta sheet. J. Comput. Chem., 2012, 33, 1383-1392
-
(2012)
J. Comput. Chem.
, vol.33
, pp. 1383-1392
-
-
Huggins, D.J.1
-
28
-
-
78049437107
-
Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation
-
Huggins, D.J.; McKenzie, G.J.; Robinson, D.D.; Narvaez, A.J.; Hardwick, B.; Roberts-Thomson, M.; Venkitaraman, A.R.; Grant, G.H.; Payne, M.C. Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation. PLoS Comput. Biol., 2010, 6
-
(2010)
PLoS Comput. Biol.
, pp. 6
-
-
Huggins, D.J.1
McKenzie, G.J.2
Robinson, D.D.3
Narvaez, A.J.4
Hardwick, B.5
Roberts-Thomson, M.6
Venkitaraman, A.R.7
Grant, G.H.8
Payne, M.C.9
-
29
-
-
84862910105
-
Computing the thermodynamic contributions of interfacial water
-
Li, Z.; Lazaridis, T. Computing the thermodynamic contributions of interfacial water. Methods Mol. Biol., 2012, 819, 393-404
-
(2012)
Methods Mol. Biol.
, vol.819
, pp. 393-404
-
-
Li, Z.1
Lazaridis, T.2
-
30
-
-
33644527925
-
Thermodynamics of buried water clusters at a protein-ligand binding interface
-
Li, Z.; Lazaridis, T. Thermodynamics of buried water clusters at a protein-ligand binding interface. J. Phys. Chem. B, 2006, 110, 1464-1475
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 1464-1475
-
-
Li, Z.1
Lazaridis, T.2
-
31
-
-
22944461464
-
A global investigation of phase equilibria using the perturbed-chain statistical-associatingfluid-Theory approach
-
Yelash, L.; Muller, M.; Paul, W.; Binder, K. A global investigation of phase equilibria using the perturbed-chain statistical-associatingfluid-Theory approach. J. Chem. Phys., 2005, 123, 014908
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 014908
-
-
Yelash, L.1
Muller, M.2
Paul, W.3
Binder, K.4
-
32
-
-
27844465411
-
Artificial multiple criticality and phase equilibria: An investigation of the PC-SAFT approach
-
Yelash, L.; Muller, M.; Paul, W.; Binder, K. Artificial multiple criticality and phase equilibria: An investigation of the PC-SAFT approach. Phys. Chem. Chem. Phys., 2005, 7, 3728-3732
-
(2005)
Phys. Chem. Chem. Phys.
, vol.7
, pp. 3728-3732
-
-
Yelash, L.1
Muller, M.2
Paul, W.3
Binder, K.4
-
33
-
-
33744831461
-
Perturbed chain-statistical associating fluid theory extended to dipolar and quadrupolar molecular fluids
-
Karakatsani, E.K.; Economou, I.G. Perturbed chain-statistical associating fluid theory extended to dipolar and quadrupolar molecular fluids. J. Phys. Chem. B, 2006, 110, 9252-9261
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 9252-9261
-
-
Karakatsani, E.K.1
Economou, I.G.2
-
34
-
-
36849122972
-
High-temperature equation of state by a perturbation method. I. Nonpolar gases
-
Zwanzig, R.W. High-Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases. J. Chem. Phys., 1954, 22, 1420-1426
-
(1954)
J. Chem. Phys.
, vol.22
, pp. 1420-1426
-
-
Zwanzig, R.W.1
-
35
-
-
84884205525
-
Impact of the K24N mutation on the transactivation domain of p53 and its binding to MDM2
-
Zhan, Y.A.; Wu, H.; Powell, A.T.; Daughdrill, G.W.; Ytreberg, F.M. Impact of the K24N mutation on the transactivation domain of p53 and its binding to MDM2. Proteins, 2013, 81, 1738-1747
-
(2013)
Proteins
, vol.81
, pp. 1738-1747
-
-
Zhan, Y.A.1
Wu, H.2
Powell, A.T.3
Daughdrill, G.W.4
Ytreberg, F.M.5
-
36
-
-
84867379912
-
Site-specific fragment identification guided by single-step free energy perturbation calculations
-
Raman, E.P.; Vanommeslaeghe, K.; Mackerell, A.D., Jr. Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations. J. Chem. Theory Comput., 2012, 8, 3513-3525
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 3513-3525
-
-
Raman, E.P.1
Vanommeslaeghe, K.2
Mackerell, Jr.A.D.3
-
37
-
-
84881334818
-
Advances in binding free energies calculations: QM/MM-Based free energy perturbation method for drug design
-
Rathore, R.S.; Sumakanth, M.; Reddy, M.S.; Reddanna, P.; Erion, M.D.; Reddy, M.R. Advances in Binding Free Energies Calculations: QM/MM-Based Free Energy Perturbation Method for Drug Design. Curr. Pharm. Des., 2012, 19, 4674-4686
-
(2012)
Curr. Pharm. Des.
, vol.19
, pp. 4674-4686
-
-
Rathore, R.S.1
Sumakanth, M.2
Reddy, M.S.3
Reddanna, P.4
Erion, M.D.5
Reddy, M.R.6
-
38
-
-
77956574437
-
Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations
-
Jiang, W.; Roux, B. Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations. J. Chem. Theory Comput., 2010, 6, 2559-2565
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 2559-2565
-
-
Jiang, W.1
Roux, B.2
-
39
-
-
73949121918
-
Computation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics (FEP/REMD)
-
Jiang, W.; Hodoscek, M.; Roux, B. Computation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics (FEP/REMD). J. Chem. Theory Comput., 2009, 5, 2583-2588
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 2583-2588
-
-
Jiang, W.1
Hodoscek, M.2
Roux, B.3
-
40
-
-
84873037298
-
CHARMM-GUI Ligand Binder for absolute binding free energy calculations and its application
-
Jo, S.; Jiang, W.; Lee, H.S.; Roux, B.; Im, W. CHARMM-GUI Ligand Binder for absolute binding free energy calculations and its application. J. Chem. Inf. Model., 2013, 53, 267-277
-
(2013)
J. Chem. Inf. Model.
, vol.53
, pp. 267-277
-
-
Jo, S.1
Jiang, W.2
Lee, H.S.3
Roux, B.4
Im, W.5
-
41
-
-
68949149548
-
CHARMM-GUI Membrane Builder for mixed bilayers and its application to yeast membranes
-
Jo, S.; Lim, J.B.; Klauda, J.B.; Im, W. CHARMM-GUI Membrane Builder for mixed bilayers and its application to yeast membranes. Biophys. J., 2009, 97, 50-58
-
(2009)
Biophys. J.
, vol.97
, pp. 50-58
-
-
Jo, S.1
Lim, J.B.2
Klauda, J.B.3
Im, W.4
-
42
-
-
47149096704
-
Charmm-gui: A web-based graphical user interface for charmm
-
Jo, S.; Kim, T.; Iyer, V.G.; Im, W. CHARMM-GUI: A web-based graphical user interface for CHARMM. J. Comput. Chem., 2008, 29, 1859-1865
-
(2008)
J. Comput. Chem.
, vol.29
, pp. 1859-1865
-
-
Jo, S.1
Kim, T.2
Iyer, V.G.3
Im, W.4
-
43
-
-
43949094509
-
Quantum mechanically based estimation of perturbed-chain polar statistical associating fluid theory parameters for analyzing their physical significance and predicting properties
-
Nhu, N.V.; Singh, M.; Leonhard, K. Quantum mechanically based estimation of perturbed-chain polar statistical associating fluid theory parameters for analyzing their physical significance and predicting properties. J. Phys. Chem. B, 2008, 112, 5693-5701
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 5693-5701
-
-
Nhu, N.V.1
Singh, M.2
Leonhard, K.3
-
44
-
-
84860277508
-
From QSAR models of drugs to complex networks: State-of-art review and introduction of new Markovspectral moments indices
-
Riera-Fernandez, P.; Martin-Romalde, R.; Prado-Prado, F.J.; Escobar, M.; Munteanu, C.R.; Concu, R.; Duardo-Sanchez, A.; Gonzalez-Diaz, H. From QSAR models of drugs to complex networks: State-of-art review and introduction of new Markovspectral moments indices. Curr. Top. Med. Chem., 2012, 12, 927-960
-
(2012)
Curr. Top. Med. Chem.
, vol.12
, pp. 927-960
-
-
Riera-Fernandez, P.1
Martin-Romalde, R.2
Prado-Prado, F.J.3
Escobar, M.4
Munteanu, C.R.5
Concu, R.6
Duardo-Sanchez, A.7
Gonzalez-Diaz, H.8
-
45
-
-
0003874621
-
-
Springer: Berlin, Heidelberg, Dordrecht, New York
-
Hazewinkel, M. Encyclopedia of Mathematics. Springer: Berlin, Heidelberg, Dordrecht, New York, 2001
-
(2001)
Encyclopedia of Mathematics
-
-
Hazewinkel, M.1
-
46
-
-
0000379061
-
On a resonance energy model based on expansion in terms of acyclic moments: Exact results
-
Babić, D.; Graovac, A.; Gutman, I. On a resonance energy model based on expansion in terms of acyclic moments: Exact results. Theor. Chim. Acta, 1991, 79, 403-411
-
(1991)
Theor. Chim. Acta
, vol.79
, pp. 403-411
-
-
Babić, D.1
Graovac, A.2
Gutman, I.3
-
47
-
-
0001431496
-
Stability and reactivities based on moment analysis
-
Jiang, Y; Zhan, H. Stability and reactivities based on moment analysis. Theor. Chim. Acta, 1989, 75, 279-297
-
(1989)
Theor. Chim. Acta
, vol.75
, pp. 279-297
-
-
Jiang, Y.1
Zhan, H.2
-
48
-
-
0035353668
-
On walks in molecular graphs
-
Gutman, I.; Rucker, C.; Rucker, G. On walks in molecular graphs. J. Chem. Inf. Comput. Sci., 2001, 41, 739-745
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 739-745
-
-
Gutman, I.1
Rucker, C.2
Rucker, G.3
-
50
-
-
34250329194
-
On a Graph-Spectrum-Based Structure Descriptor
-
Gutman, I.; Estrada, E.; Rodríguez-Velàzquez, J.A. On a Graph-Spectrum-Based Structure Descriptor. Croat. Chem. Acta, 2013, 80, 151-154
-
(2013)
Croat. Chem. Acta
, vol.80
, pp. 151-154
-
-
Gutman, I.1
Estrada, E.2
Rodríguez-Velàzquez, J.A.3
-
51
-
-
31344478575
-
Virtual identification of essential proteins within the protein interaction network of yeast
-
Estrada, E. Virtual identification of essential proteins within the protein interaction network of yeast. Proteomics, 2006, 6, 35-40
-
(2006)
Proteomics
, vol.6
, pp. 35-40
-
-
Estrada, E.1
-
52
-
-
0037026947
-
Resistance-distance matrix: A computational algorithm and its applications
-
Babić, D.; Klein, D.; Lukovits, I.; Nikolić, S.; Trinajstić, N. Resistance-Distance Matrix: A Computational Algorithm and Its Applications. Int. J. Quant. Chem., 2002, 90, 166-176
-
(2002)
Int. J. Quant. Chem.
, vol.90
, pp. 166-176
-
-
Babić, D.1
Klein, D.2
Lukovits, I.3
Nikolić, S.4
Trinajstić, N.5
-
53
-
-
84868554655
-
On topological indices for small RNA graphs
-
Churkin, A.; Gabdank, I.; Barash, D. On topological indices for small RNA graphs. Comput. Biol. Chem., 2012, 41, 35-40
-
(2012)
Comput. Biol. Chem.
, vol.41
, pp. 35-40
-
-
Churkin, A.1
Gabdank, I.2
Barash, D.3
-
54
-
-
84867178252
-
Analyzing self-similar and fractal properties of the C. Elegans neural network
-
Reese, T.M.; Brzoska, A.; Yott, D.T.; Kelleher, D.J. Analyzing self-similar and fractal properties of the C. elegans neural network. PLoS One, 2012, 7, e40483
-
(2012)
PLoS One
, vol.7
, pp. e40483
-
-
Reese, T.M.1
Brzoska, A.2
Yott, D.T.3
Kelleher, D.J.4
-
55
-
-
67650370166
-
Low-order spectral analysis of the kirchhoff matrix for a probabilistic graph with a prescribed expected degree sequence
-
Preciado, V.M.; Verghese, G.C. Low-order spectral analysis of the kirchhoff matrix for a probabilistic graph with a prescribed expected degree sequence. IEEE Trans. Circuits Syst., 2009, 56, 1231-1240
-
(2009)
IEEE Trans. Circuits Syst.
, vol.56
, pp. 1231-1240
-
-
Preciado, V.M.1
Verghese, G.C.2
-
56
-
-
0033655850
-
On the topological sub-structural molecular design (TOSS-MODE) in QSPR/QSAR and drug design research
-
Estrada, E. On the topological sub-structural molecular design (TOSS-MODE) in QSPR/QSAR and drug design research. SAR QSAR Environ. Res., 2000, 11, 55-73
-
(2000)
SAR QSAR Environ. Res.
, vol.11
, pp. 55-73
-
-
Estrada, E.1
-
57
-
-
0001706143
-
Modeling diamagnetic and magnetooptic properties of organic compounds with the TOSSMODE approach
-
Estrada, E.; Gutierrez, Y.; Gonzàlez, H. Modeling diamagnetic and magnetooptic properties of organic compounds with the TOSSMODE approach. J. Chem. Inf. Comput. Sci., 2000, 40, 1386-1399
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1386-1399
-
-
Estrada, E.1
Gutierrez, Y.2
Gonzàlez, H.3
-
58
-
-
0035225894
-
Quantitative structure-toxicity relationships using TOPS-MODE.1. Nitrobenzene toxicity to Tetrahymena pyriformis
-
Estrada, E.; Uriarte, E. Quantitative structure-toxicity relationships using TOPS-MODE. 1. Nitrobenzene toxicity to Tetrahymena pyriformis. SAR QSAR Environ. Res., 2001, 12, 309-324
-
(2001)
SAR QSAR Environ. Res.
, Issue.12
, pp. 309-324
-
-
Estrada, E.1
Uriarte, E.2
-
59
-
-
0035755060
-
Quantitative structure-toxicity relationships using TOPS-MODE.2. Neurotoxicity of a noncongeneric series of solvents
-
Estrada, E.; Molina, E.; Uriarte, E. Quantitative structure-toxicity relationships using TOPS-MODE. 2. Neurotoxicity of a noncongeneric series of solvents. SAR QSAR Environ. Res., 2001, 12, 445-459
-
(2001)
SAR QSAR Environ. Res.
, vol.12
, pp. 445-459
-
-
Estrada, E.1
Molina, E.2
Uriarte, E.3
-
60
-
-
0041402848
-
Quantitative structure-toxicity relationships using TOPS-MODE.3. Structural factors influencing the permeability of commercial solvents through living human skin
-
Estrada, E.; Uriarte, E.; Gutierrez, Y.; Gonzalez, H. Quantitative structure-toxicity relationships using TOPS-MODE. 3. Structural factors influencing the permeability of commercial solvents through living human skin. SAR QSAR Environ. Res., 2003, 14, 145-163
-
(2003)
SAR QSAR Environ. Res.
, vol.14
, pp. 145-163
-
-
Estrada, E.1
Uriarte, E.2
Gutierrez, Y.3
Gonzalez, H.4
-
61
-
-
0032200893
-
Designing sedative/ hypnotic compounds from a novel substructural graph-Theoretical approach
-
Estrada, E.; Peña, A.; García-Domenech, R. Designing sedative/ hypnotic compounds from a novel substructural graph-Theoretical approach. J. Comput. Aided Mol. Des., 1998, 12, 583-595
-
(1998)
J. Comput. Aided Mol. Des.
, vol.12
, pp. 583-595
-
-
Estrada, E.1
Peña, A.2
García-Domenech, R.3
-
62
-
-
0033730007
-
In silico studies for the rational discovery of anticonvulsant compounds
-
Estrada, E.; Peña, A. In silico studies for the rational discovery of anticonvulsant compounds. Bioorg. Med. Chem., 2000, 8, 2755-2770
-
(2000)
Bioorg. Med. Chem.
, vol.8
, pp. 2755-2770
-
-
Estrada, E.1
Peña, A.2
-
63
-
-
84875219025
-
Topsmode model of multiplexing neuroprotective effects of drugs and experimental-Theoretic study of new 1,3-rasagiline derivatives potentially useful in neurodegenerative diseases
-
Luan, F.; Cordeiro, M.N.; Alonso, N.; Garcia-Mera, X.; Caamano, O.; Romero-Duran, F.J.; Yanez, M.; Gonzalez-Diaz, H. TOPSMODE model of multiplexing neuroprotective effects of drugs and experimental-Theoretic study of new 1,3-rasagiline derivatives potentially useful in neurodegenerative diseases. Bioorg. Med. Chem., 2013, 21, 1870-1879
-
(2013)
Bioorg. Med. Chem.
, vol.21
, pp. 1870-1879
-
-
Luan, F.1
Cordeiro, M.N.2
Alonso, N.3
Garcia-Mera, X.4
Caamano, O.5
Romero-Duran, F.J.6
Yanez, M.7
Gonzalez-Diaz, H.8
-
64
-
-
84866900119
-
Ann multiplexing model of drugs effect on macrophages; Theoretical and flow cytometry study on the cytotoxicity of the antimicrobial drug G1 in spleen
-
Tenorio-Borroto, E.; Penuelas Rivas, C.G.; Vasquez Chagoyan, J.C.; Castanedo, N.; Prado-Prado, F.J.; Garcia-Mera, X.; Gonzalez-Diaz, H. ANN multiplexing model of drugs effect on macrophages; theoretical and flow cytometry study on the cytotoxicity of the antimicrobial drug G1 in spleen. Bioorg. Med. Chem., 2012, 20, 6181-6194
-
(2012)
Bioorg. Med. Chem.
, vol.20
, pp. 6181-6194
-
-
Tenorio-Borroto, E.1
Penuelas Rivas, C.G.2
Vasquez Chagoyan, J.C.3
Castanedo, N.4
Prado-Prado, F.J.5
Garcia-Mera, X.6
Gonzalez-Diaz, H.7
-
65
-
-
77953301845
-
Review of MARCH-INSIDE & complex networks prediction of drugs: ADME, anti-parasite activity, metabolizing enzymes and cardiotoxicity proteome biomarkers
-
Gonzalez-Diaz, H.; Duardo-Sanchez, A.; Ubeira, F.M.; Prado-Prado, F.; Perez-Montoto, L.G.; Concu, R.; Podda, G.; Shen, B. Review of MARCH-INSIDE & complex networks prediction of drugs: ADME, anti-parasite activity, metabolizing enzymes and cardiotoxicity proteome biomarkers. Curr. Drug Metab., 2010, 11, 379-406
-
(2010)
Curr. Drug Metab.
, vol.11
, pp. 379-406
-
-
Gonzalez-Diaz, H.1
Duardo-Sanchez, A.2
Ubeira, F.M.3
Prado-Prado, F.4
Perez-Montoto, L.G.5
Concu, R.6
Podda, G.7
Shen, B.8
-
66
-
-
0001364493
-
The measurement of mobility
-
Shorrocks, A. The measurement of mobility. Econometrica, 1978, 46, 1013-1024
-
(1978)
Econometrica
, vol.46
, pp. 1013-1024
-
-
Shorrocks, A.1
-
68
-
-
84860781671
-
Returnability as a criterion of disequilibrium in atmospheric reactions network
-
Estrada, E. Returnability as a criterion of disequilibrium in atmospheric reactions network. J. Math. Chem., 2012, 50, 1363-1372
-
(2012)
J. Math. Chem.
, vol.50
, pp. 1363-1372
-
-
Estrada, E.1
-
69
-
-
61449085427
-
Returnability in complex directed networks (digraphs)
-
Estrada, E.; Hatano, N. Returnability in complex directed networks (digraphs). Linear Algebra Appl., 2009, 430, 1886-1896
-
(2009)
Linear Algebra Appl.
, vol.430
, pp. 1886-1896
-
-
Estrada, E.1
Hatano, N.2
-
70
-
-
34247331435
-
Statistical-mechanical approach to subgraph centrality in complex networks
-
Estrada, E.; Hatano, N. Statistical-mechanical approach to subgraph centrality in complex networks. Chem. Phys. Lett., 2007, 439, 247-251
-
(2007)
Chem. Phys. Lett.
, vol.439
, pp. 247-251
-
-
Estrada, E.1
Hatano, N.2
-
71
-
-
77953139600
-
Quadrature rule-based bounds for functions of adjacency matrices
-
Benzi, M.; Boito, P. Quadrature rule-based bounds for functions of adjacency matrices. Linear Algebra Appl., 2010, 433, 637-652
-
(2010)
Linear Algebra Appl.
, vol.433
, pp. 637-652
-
-
Benzi, M.1
Boito, P.2
-
72
-
-
33746075173
-
Unify QSAR approach to antimicrobials. Part 1: Predicting antifungal activity against different species
-
Gonzalez-Diaz, H.; Prado-Prado, F.J.; Santana, L.; Uriarte, E. Unify QSAR approach to antimicrobials. Part 1: Predicting antifungal activity against different species. Bioorg. Med. Chem., 2006, 14, 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
-
73
-
-
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.; Gonzàlez-Díaz, H.; Santana, L.; 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., 2007, 15, 897-902
-
(2007)
Bioorg. Med. Chem.
, vol.15
, pp. 897-902
-
-
Prado-Prado, F.1
Gonzàlez-Díaz, H.2
Santana, L.3
Uriarte, E.4
-
74
-
-
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.; 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., 2005, 15, 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
-
75
-
-
84887936819
-
New theory for multiple input-output perturbations in complex molecular systems.1. Linear qspr electronegativity models in physical, organic, and medicinal chemistry
-
Gonzalez-Diaz, H.; Arrasate, S.; Gomez-San Juan, A.; Sotomayor, N.; Lete, E.; Besada-Porto, L.; Ruso, J.M. New Theory for Multiple Input-Output Perturbations in Complex Molecular Systems. 1. Linear QSPR Electronegativity Models in Physical, Organic, and Medicinal Chemistry. Curr. Top. Med. Chem., 2013, 13, 1713-1741
-
(2013)
Curr. Top. Med. Chem.
, vol.13
, pp. 1713-1741
-
-
Gonzalez-Diaz, H.1
Arrasate, S.2
Gomez-San Juan, A.3
Sotomayor, N.4
Lete, E.5
Besada-Porto, L.6
Ruso, J.M.7
-
76
-
-
84921905536
-
Model for vaccine design by prediction of B-Epitopes of IEDB given perturbations in peptide sequence in vivo process, experimental techniques, and source or host organisms
-
Gonzalez-Diaz, H.; Pérez-Montoto, L.G.; Ubeira, F.M. Model for Vaccine Design by Prediction of B-Epitopes of IEDB given Perturbations in Peptide Sequence, In vivo Process, Experimental Techniques, and Source or Host Organisms. Clin. Dev. Immunol., 2014, 2014, 1-20
-
(2014)
Clin. Dev. Immunol.
, vol.2014
, pp. 1-20
-
-
Gonzalez-Diaz, H.1
Pérez-Montoto, L.G.2
Ubeira, F.M.3
-
77
-
-
33746549884
-
Enantioselective carbometallation of unactivated olefins
-
Marek, I., Enantioselective carbometallation of unactivated olefins. J. Chem. Soc., Perkin Trans., 1999, 535-544
-
(1999)
J. Chem. Soc. Perkin Trans.
, pp. 535-544
-
-
Marek, I.1
-
79
-
-
0242463318
-
Enantioselective carbolithiations
-
Hodgson, D. M., Ed.; Springer: Berlin
-
Normant, J. F. Enantioselective carbolithiations. In Organolithiums in Enantioselective Synthesis; Hodgson, D. M., Ed.; Springer: Berlin, 2003; Vol. 5, pp 287-310
-
(2003)
Organolithiums in Enantioselective Synthesis
, vol.5
, pp. 287-310
-
-
Normant, J.F.1
-
80
-
-
84874594626
-
Carbolithiation of carbon-carbon multiple bonds
-
Knowledge Updates 2011/4; Hall D. G.; Ishikara, K.; Li, J. J.; Marek, I.; North, M.; Schaumann, E.; Weinreb, S. M.; Yus, M., Eds.; Thieme: Stuttgart
-
Sotomayor, N.; Lete, E. Carbolithiation of carbon-carbon multiple bonds. In Science of Synthesis. Knowledge Updates 2011/4; Hall, D. G.; Ishikara, K.; Li, J. J.; Marek, I.; North, M.; Schaumann, E.; Weinreb, S. M.; Yus, M., Eds.; Thieme: Stuttgart, 2011; pp 191-251
-
(2011)
Science of Synthesis
, pp. 191-251
-
-
Sotomayor, N.1
Lete, E.2
-
81
-
-
33746123843
-
Intramolecular carbolithiation reactions
-
Rappoport, Z.; Marek, I., Eds.; Wiley: Chichester, U.K.
-
Fañanàs, F. J.; Sanz, R. Intramolecular carbolithiation reactions. In The Chemistry of Organolithium Compounds; Rappoport, Z.; Marek, I., Eds.; Wiley: Chichester, U.K., 2006; Vol. 2, pp 295-379
-
(2006)
The Chemistry of Organolithium Compounds
, vol.2
, pp. 295-379
-
-
Fañanàs, F.J.1
Sanz, R.2
-
82
-
-
85043550288
-
Intramolecular carbolithiation reactions of aryllithiums in the synthesis of carbocyclic and heterocyclic compounds
-
Attanasi, O.; Spinelli, D., Eds.; Italian Society of Chemistry: Rome
-
Martínez-Estíbalez, U.; Gómez-SanJuan, A.; García-Calvo, O.; Arrasate, S.; Sotomayor, N.; Lete, E. Intramolecular carbolithiation reactions of aryllithiums in the synthesis of carbocyclic and heterocyclic compounds. In Targets in Heterocyclic Systems; Attanasi, O.; Spinelli, D., Eds.; Italian Society of Chemistry: Rome, 2010; Vol. 14, pp 124-149
-
(2010)
Targets in Heterocyclic Systems
, vol.14
, pp. 124-149
-
-
Martínez-Estíbalez, U.1
Gómez-Sanjuan, A.2
García-Calvo, O.3
Arrasate, S.4
Sotomayor, N.5
Lete, E.6
-
83
-
-
84874625217
-
Inter-and intramolecular enantioselective carbolithiation reactions. Beilstein
-
Gómez-SanJuan, A.; Sotomayor, N.; Lete, E., Inter-and intramolecular enantioselective carbolithiation reactions. Beilstein J. Org. Chem., 2013, 9, 313-322
-
(2013)
J. Org. Chem.
, vol.9
, pp. 313-322
-
-
Gómez-Sanjuan, A.1
Sotomayor, N.2
Lete, E.3
-
84
-
-
64349122907
-
Intramolecular carbolithiation reactions for the synthesis of 2,4-disubstituted tetrahydroquinolines. Evaluation of TMEDA and (-)-sparteine as ligands in the stereoselectivity
-
Martínez-Estíbalez, U.; Sotomayor, N.; Lete, E. Intramolecular carbolithiation reactions for the synthesis of 2,4-disubstituted tetrahydroquinolines. Evaluation of TMEDA and (-)-sparteine as ligands in the stereoselectivity. Org. Lett., 2009, 11, 1237-1240
-
(2009)
Org. Lett.
, vol.11
, pp. 1237-1240
-
-
Martínez-Estíbalez, U.1
Sotomayor, N.2
Lete, E.3
-
85
-
-
84987653210
-
Synthesis of tetrahydroquinolines through intramolecular carbolithiation reactions
-
García-Calvo, O.; Martínez-Estíbalez, U.; Lete, E.; Sotomayor, N. Synthesis of tetrahydroquinolines through intramolecular carbolithiation reactions. Heterocycles, 2014, 88, 425-440
-
(2014)
Heterocycles
, vol.88
, pp. 425-440
-
-
García-Calvo, O.1
Martínez-Estíbalez, U.2
Lete, E.3
Sotomayor, N.4
-
86
-
-
84874878669
-
Intramolecular Carbolithiation Reactions in the Construction of Medium-Sized Rings. Synthesis of Pyrroloisoquinolines Benzazepines, and Benzazocines
-
García-Calvo, O.; Coya, E.; Lage, S.; Coldham, I.; Sotomayor, N.; Lete, E. Intramolecular Carbolithiation Reactions in the Construction of Medium-Sized Rings. Synthesis of Pyrroloisoquinolines, Benzazepines, and Benzazocines. Eur. J. Org. Chem., 2013, 1460-1470
-
(2013)
Eur. J. Org. Chem.
, pp. 1460-1470
-
-
García-Calvo, O.1
Coya, E.2
Lage, S.3
Coldham, I.4
Sotomayor, N.5
Lete, E.6
-
87
-
-
80755126169
-
Advances in the chemistry of tetrahydroquinolines
-
Sridharan, V.; Suryavanshi, P. A.; Menéndez, J. C. Advances in the Chemistry of Tetrahydroquinolines. Chem. Rev., 2011, 111, 7157-7259
-
(2011)
Chem. Rev.
, vol.111
, pp. 7157-7259
-
-
Sridharan, V.1
Suryavanshi, P.A.2
Menéndez, J.C.3
-
88
-
-
77954309291
-
Quinolines and structurally related heterocycles as antimalarials
-
Kaur, K.; Jain, M.; Reddy, R. P.; Jain, R. Quinolines and structurally related heterocycles as antimalarials. Eur. J. Med. Chem., 2010, 45, 3245-3254
-
(2010)
Eur. J. Med. Chem.
, vol.45
, pp. 3245-3254
-
-
Kaur, K.1
Jain, M.2
Reddy, R.P.3
Jain, R.4
-
89
-
-
84862192766
-
Chembl: A large-scale bioactivity database for drug discovery
-
Gaulton, A.; Bellis, L.J.; Bento, A.P.; Chambers, J.; Davies, M.; Hersey, A.; Light, Y.; McGlinchey, S.; Michalovich, D.; Al-Lazikani, B.; Overington, J.P. ChEMBL: A large-scale bioactivity database for drug discovery. Nucleic Acids Res., 2012, 40, D1100-1107
-
(2012)
Nucleic Acids Res.
, vol.40
, pp. D1100-1107
-
-
Gaulton, A.1
Bellis, L.J.2
Bento, A.P.3
Chambers, J.4
Davies, M.5
Hersey, A.6
Light, Y.7
McGlinchey, S.8
Michalovich, D.9
Al-Lazikani, B.10
Overington, J.P.11
-
90
-
-
80054963749
-
Mining the ChEMBL database: An efficient chemoinformatics workflow for assembling an ion channel-focused screening library
-
Mok, N.Y.; Brenk, R. Mining the ChEMBL database: An efficient chemoinformatics workflow for assembling an ion channel-focused screening library. J. Chem. Inf. Model., 2011, 51, 2449-2454
-
(2011)
J. Chem. Inf. Model.
, vol.51
, pp. 2449-2454
-
-
Mok, N.Y.1
Brenk, R.2
-
91
-
-
46149119619
-
The effect of nitroaromatics' composition on their toxicity in vivo: Novel, efficient non-additive 1D QSAR analysis
-
Kuzmin V.E., M.E.N., Artemenko A.G., Gorb L., Qasim M., Leszczynski J. The effect of nitroaromatics' composition on their toxicity in vivo: Novel, efficient non-additive 1D QSAR analysis. Chemosphere, 2008, 72, 1373-1380
-
(2008)
Chemosphere
, vol.72
, pp. 1373-1380
-
-
Kuzmin, V.E.M.E.N.1
Artemenko, A.G.2
Gorb, L.3
Qasim, M.4
Leszczynski, J.5
-
92
-
-
84860277508
-
From QSAR models of Drugs to Complex Networks: State-of-Art Review and Introduction of New Markov-Spectral Moments Indices
-
Riera-Fernandez, I.; Martin-Romalde, R.; Prado-Prado, F.J.; Escobar, M.; Munteanu, C.R.; Concu, R.; Duardo-Sanchez, A.; Gonzalez-Diaz, H. From QSAR models of Drugs to Complex Networks: State-of-Art Review and Introduction of New Markov-Spectral Moments Indices. Curr. Top. Med. Chem., 2012
-
(2012)
Curr. Top. Med. Chem.
-
-
Riera-Fernandez, I.1
Martin-Romalde, R.2
Prado-Prado, F.J.3
Escobar, M.4
Munteanu, C.R.5
Concu, R.6
Duardo-Sanchez, A.7
Gonzalez-Diaz, H.8
-
93
-
-
80955126021
-
2D midragon: A new predictor for protein-ligands interactions and theoretic-experimental studies of US FDA drug-target network oxoisoaporphine inhibitors for MAO-A and human parasite proteins
-
Prado-Prado, F.; Garcia-Mera, X.; Escobar, M.; Sobarzo-Sanchez, E.; Yanez, M.; Riera-Fernandez, P.; Gonzalez-Diaz, H. 2D MIDRAGON: A new predictor for protein-ligands interactions and theoretic-experimental studies of US FDA drug-target network, oxoisoaporphine inhibitors for MAO-A and human parasite proteins. Eur. J. Med. Chem., 2011, 46, 5838-5851
-
(2011)
Eur. J. Med. Chem.
, vol.46
, pp. 5838-5851
-
-
Prado-Prado, F.1
Garcia-Mera, X.2
Escobar, M.3
Sobarzo-Sanchez, E.4
Yanez, M.5
Riera-Fernandez, P.6
Gonzalez-Diaz, H.7
-
95
-
-
84878602338
-
Miann models in medicinal physical and organic chemistry
-
Gonzalez-Diaz, H.; Arrasate, S.; Sotomayor, N.; Lete, E.; Munteanu, C.R.; Pazos, A.; Besada-Porto, L.; Ruso, J.M. MIANN Models in Medicinal, Physical and Organic Chemistry. Curr. Top. Med. Chem., 2013, 13, 619-641
-
(2013)
Curr. Top. Med. Chem.
, vol.13
, pp. 619-641
-
-
Gonzalez-Diaz, H.1
Arrasate, S.2
Sotomayor, N.3
Lete, E.4
Munteanu, C.R.5
Pazos, A.6
Besada-Porto, L.7
Ruso, J.M.8
-
96
-
-
84875312519
-
Flow cytometry and Chemuoinformatics: Review bibliometric analysis, and new qsar model of drug effects over macrophages
-
Tenorio-Borroto, E.; Penuelas-Rivas, C.G.; Vasquez-Chagoyan, J.C.; Prado-Pradoa, F.J.; Garcia-Mera, X.; Gonzalez-Diaz, H. Immunotoxicity, Flow Cytometry, and Chemoinformatics: Review, Bibliometric Analysis, and New QSAR Model of Drug Effects Over Macrophages. Curr. Top. Med. Chem., 2012, 12, 1815-1833
-
(2012)
Curr. Top. Med. Chem.
, vol.12
, pp. 1815-1833
-
-
Tenorio-Borroto, E.1
Penuelas-Rivas, C.G.2
Vasquez-Chagoyan, J.C.3
Prado-Pradoa, F.J.4
Garcia-Mera, X.5
Immunotoxicity, G.H.6
-
97
-
-
84866900119
-
Auultiplexing model of drugs effect on macrophages; Theoretical and flow cytometry study on the cytotoxicity of the antimicrobial drug G1 in spleen
-
Tenorio-Borroto, E.; Penuelas Rivas, C.G.; Vasquez Chagoyan, J.C.; Castanedo, N.; Prado-Prado, F.J.; Garcia-Mera, X.; Gonzalez-Diaz, H. ANN multiplexing model of drugs effect on macrophages; theoretical and flow cytometry study on the cytotoxicity of the antimicrobial drug G1 in spleen. Bioorg. Med. Chem., 2012, 20, 6181-6194
-
(2012)
Bioorg. Med. Chem.
, vol.20
, pp. 6181-6194
-
-
Tenorio-Borroto, E.1
Penuelas Rivas, C.G.2
Vasquez Chagoyan, J.C.3
Castanedo, N.4
Prado-Prado, F.J.5
Garcia-Mera, X.6
Gonzalez-Diaz, H.7
-
98
-
-
79959772611
-
Entropy multi-target QSAR model for prediction of antiviral drug complex networks
-
Prado-Prado, F.J.; Garcia, I.; Garcia-Mera, X.; Gonzalez-Diaz, H. Entropy multi-target QSAR model for prediction of antiviral drug complex networks. Chemometr. Intell. Lab. Syst., 2011, 107, 227-233
-
(2011)
Chemometr. Intell. Lab. Syst.
, vol.107
, pp. 227-233
-
-
Prado-Prado, F.J.1
Garcia, I.2
Garcia-Mera, X.3
Gonzalez-Diaz, H.4
-
99
-
-
79955637731
-
Using the TOPSMODE approach to fit multi-target QSAR models for tyrosine kinases inhibitors
-
Marzaro, G.; Chilin, A.; Guiotto, A.; Uriarte, E.; Brun, P.; Castagliuolo, I.; Tonus, F.; Gonzalez-Diaz, H. Using the TOPSMODE approach to fit multi-target QSAR models for tyrosine kinases inhibitors. Eur. J. Med. Chem., 2011, 46, 2185-2192
-
(2011)
Eur. J. Med. Chem.
, vol.46
, pp. 2185-2192
-
-
Marzaro, G.1
Chilin, A.2
Guiotto, A.3
Uriarte, E.4
Brun, P.5
Castagliuolo, I.6
Tonus, F.7
Gonzalez-Diaz, H.8
-
100
-
-
84880168945
-
Unified Multi-target Approach for the Rational in silico Design of Anti-bladder Cancer Agents
-
Speck-Planche, A.; Kleandrova, V.V.; Luan, F.; Cordeiro, M.N. Unified Multi-target Approach for the Rational in silico Design of Anti-bladder Cancer Agents. Anticancer Agents Med. Chem., 2013, 13, 791-800
-
(2013)
Anticancer Agents Med. Chem.
, vol.13
, pp. 791-800
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.N.4
-
101
-
-
84874161667
-
New insights toward the discovery of antibacterial agents: Multi-tasking QSBER model for the simultaneous prediction of anti-tuberculosis activity and toxicological profiles of drugs
-
Speck-Planche, A.; Kleandrova, V.V.; Cordeiro, M.N. New insights toward the discovery of antibacterial agents: Multi-tasking QSBER model for the simultaneous prediction of anti-tuberculosis activity and toxicological profiles of drugs. Eur. J. Pharm. Sci., 2013, 48, 812-818
-
(2013)
Eur. J. Pharm. Sci.
, vol.48
, pp. 812-818
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Cordeiro, M.N.3
-
102
-
-
84874970036
-
Multi-target inhibitors for proteins associated with Alzheimer: In silico discovery using fragment-based descriptors
-
Speck-Planche, A.; Kleandrova, V.V.; Luan, F.; Cordeiro, M.N. Multi-target inhibitors for proteins associated with Alzheimer: In silico discovery using fragment-based descriptors. Curr. Alzheimer Res., 2013, 10, 117-124
-
(2013)
Curr. Alzheimer Res.
, vol.10
, pp. 117-124
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.N.4
-
103
-
-
84876671465
-
Chemoinformatics for rational discovery of safe antibacterial drugs: Simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals
-
Speck-Planche, A.; Kleandrova, V.V.; Cordeiro, M.N. Chemoinformatics for rational discovery of safe antibacterial drugs: Simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals. Bioorg. Med. Chem., 2013, 21, 2727-2732
-
(2013)
Bioorg. Med. Chem.
, vol.21
, pp. 2727-2732
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Cordeiro, M.N.3
-
104
-
-
84863983170
-
Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents
-
Speck-Planche, A.; Kleandrova, V.V.; Luan, F.; Cordeiro, M.N. Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents. Bioorg. Med. Chem., 2012, 20, 4848-4855
-
(2012)
Bioorg. Med. Chem.
, vol.20
, pp. 4848-4855
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.N.4
-
105
-
-
84860538184
-
Predicting multiple ecotoxicological profiles in agrochemical fungicides: A multi-species chemoinformatic approach
-
Speck-Planche, A.; Kleandrova, V.V.; Luan, F.; Cordeiro, M.N. Predicting multiple ecotoxicological profiles in agrochemical fungicides: A multi-species chemoinformatic approach. Ecotoxicol. Environ. Saf., 2012, 80, 308-313
-
(2012)
Ecotoxicol. Environ. Saf.
, vol.80
, pp. 308-313
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.N.4
-
106
-
-
84867275888
-
Silico discovery and virtual screening of multi-target inhibitors for proteins in Mycobacterium tuberculosis
-
Speck-Planche, A.; Kleandrova, V.V.; Luan, F.; Cordeiro, M.N. In silico discovery and virtual screening of multi-target inhibitors for proteins in Mycobacterium tuberculosis. Comb. Chem. High Throughput Screen., 2012, 15, 666-673
-
(2012)
Comb. Chem. High Throughput Screen.
, vol.15
, pp. 666-673
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.N.4
-
107
-
-
84858701885
-
Silico design of multitarget inhibitors for C-C chemokine receptors using substructural descriptors
-
Speck-Planche, A.; Kleandrova, V.V. In silico design of multitarget inhibitors for C-C chemokine receptors using substructural descriptors. Mol. Divers., 2012, 16, 183-191
-
(2012)
Mol. Divers.
, vol.16
, pp. 183-191
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
-
108
-
-
84861668886
-
Chemoinformatics in multi-target drug discovery for anti-cancer therapy: In silico design of potent and versatile anti-brain tumor agents
-
Speck-Planche, A.; Kleandrova, V.V.; Luan, F.; Cordeiro, M.N. Chemoinformatics in multi-target drug discovery for anti-cancer therapy: In silico design of potent and versatile anti-brain tumor agents. Anticancer Agents Med. Chem., 2012, 12, 678-685
-
(2012)
Anticancer Agents Med. Chem.
, vol.12
, pp. 678-685
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.N.4
-
109
-
-
84864286703
-
Chemoinformatics in anti-cancer chemotherapy: Multi-target QSAR model for the in silico discovery of anti-breast cancer agents
-
Speck-Planche, A.; Kleandrova, V.V.; Luan, F.; Cordeiro, M.N. Chemoinformatics in anti-cancer chemotherapy: Multi-target QSAR model for the in silico discovery of anti-breast cancer agents. Eur. J. Pharm. Sci., 2012, 47, 273-279
-
(2012)
Eur. J. Pharm. Sci.
, vol.47
, pp. 273-279
-
-
Speck-Planche, A.1
Kleandrova, V.V.2
Luan, F.3
Cordeiro, M.N.4
-
110
-
-
39749189973
-
LFER correlations for room temperature ionic liquids: Separation of equation coefficients into individual cation-specific and anionspecific contributions
-
Sprunger, L.M.; Proctor, A.; Jr., W.E.A.; Abraham, M.H. LFER correlations for room temperature ionic liquids: Separation of equation coefficients into individual cation-specific and anionspecific contributions. Fluid Phase Equilib., 2008, 265, 104-111
-
(2008)
Fluid Phase Equilib.
, vol.265
, pp. 104-111
-
-
Sprunger, L.M.1
Proctor, A.2
Jr., W.E.A.3
Abraham, M.H.4
-
111
-
-
0037192505
-
Self-assembly at all scales
-
Whitesides, G.M.; Grzybowski, B. Self-Assembly at All Scales. Science, 2002, 295, 2418-2421
-
(2002)
Science
, vol.295
, pp. 2418-2421
-
-
Whitesides, G.M.1
Grzybowski, B.2
-
112
-
-
0000590549
-
Left-handed helical ribbon intermediates in the self-assembly of a β-sheet peptide
-
Marini, D.M.; Hwang, W.; Lauffenburger, D.A.; Zhang, S.; Kamm, R.D. Left-Handed Helical Ribbon Intermediates in the Self-Assembly of a β-Sheet Peptide. Nano Lett., 2002, 2, 295-299
-
(2002)
Nano Lett.
, vol.2
, pp. 295-299
-
-
Marini, D.M.1
Hwang, W.2
Lauffenburger, D.A.3
Zhang, S.4
Kamm, R.D.5
-
113
-
-
80051505690
-
Hydrogenated/Fluorinated Catanionic Surfactants as Potential Templates for Nanostructure Design
-
Hassan, N.; Ruso, J.M.; Piñeiro, A.n. Hydrogenated/Fluorinated Catanionic Surfactants as Potential Templates for Nanostructure Design. Langmuir, 2011, 27, 9719-9728
-
(2011)
Langmuir
, vol.27
, pp. 9719-9728
-
-
Hassan, N.1
Ruso, J.M.2
Piñeiro, A.N.3
-
114
-
-
34548191596
-
Dynamic behaviors of lipid-like self-assembling peptide A6D and A6K nanotubes
-
Nagai, A.; Nagai, Y.; Qu, H.; Zhang, S. Dynamic Behaviors of Lipid-Like Self-Assembling Peptide A6D and A6K Nanotubes. J. Nanosci. Nanotech., 2007, 7, 2246-2252
-
(2007)
J. Nanosci. Nanotech.
, vol.7
, pp. 2246-2252
-
-
Nagai, A.1
Nagai, Y.2
Qu, H.3
Zhang, S.4
-
115
-
-
57649232542
-
Interactions in binary mixed systems involving betablockers with different lipophilicity as a function of temperature and mixed ratios
-
Blanco, E.; Verdes, P.V.; Ruso, J.M.; Prieto, G.; Sarmiento, F. Interactions in binary mixed systems involving betablockers with different lipophilicity as a function of temperature and mixed ratios. Colloids Surf. A Physicochem. Eng. Asp., 2009, 334, 116-123
-
(2009)
Colloids Surf. A Physicochem. Eng. Asp.
, vol.334
, pp. 116-123
-
-
Blanco, E.1
Verdes, P.V.2
Ruso, J.M.3
Prieto, G.4
Sarmiento, F.5
-
116
-
-
0034504390
-
Interaction of amphiphilic propranolol hydrochloride with haemoglobin and albumin in aqueous solution
-
Ruso, J.M.; Attwood, D.; García, M.; Prieto, G.; Sarmiento, F.; Taboada, P.; Varela, L.M.; Mosquera, V. Interaction of amphiphilic propranolol hydrochloride with haemoglobin and albumin in aqueous solution. Langmuir, 2000, 16, 10449-10455
-
(2000)
Langmuir
, vol.16
, pp. 10449-10455
-
-
Ruso, J.M.1
Attwood, D.2
García, M.3
Prieto, G.4
Sarmiento, F.5
Taboada, P.6
Varela, L.M.7
Mosquera, V.8
-
117
-
-
0001687965
-
Light scattering and NMR studies of the selfassociation of the amphiphilic molecule propranolol hydrochloride in aqueous electrolyte solutions
-
Ruso, J.M.; Attwood, D.; Rey, C.; Taboada, P.; Mosquera, V.; Sarmiento, F. Light scattering and NMR studies of the selfassociation of the amphiphilic molecule propranolol hydrochloride in aqueous electrolyte solutions. J. Phys. Chem. B, 1999, 103, 7092-7096
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 7092-7096
-
-
Ruso, J.M.1
Attwood, D.2
Rey, C.3
Taboada, P.4
Mosquera, V.5
Sarmiento, F.6
-
118
-
-
0035975699
-
Adsorption of an amphiphilic penicillin onto human serum albumin: Characterisation of the complex
-
Ruso, J.M.; Taboada, P.; Varela, L.M.; Attwood, D.; Mosquera, V. Adsorption of an amphiphilic penicillin onto human serum albumin: Characterisation of the complex. Biophys. Chem., 2001, 92, 141-153
-
(2001)
Biophys. Chem.
, vol.92
, pp. 141-153
-
-
Ruso, J.M.1
Taboada, P.2
Varela, L.M.3
Attwood, D.4
Mosquera, V.5
-
119
-
-
0035924815
-
A study of the behaviour of ampicillin in aqueous solution and thermodynamic characterization of its aggregation
-
Besada, L.; Martinez-Landeira, P.; Seoane, L.; Prieto, G.; Sarmiento, F.; Ruso, J.M. A study of the behaviour of ampicillin in aqueous solution and thermodynamic characterization of its aggregation. Mol. Phys., 2001, 99, 2003-2009
-
(2001)
Mol. Phys.
, vol.99
, pp. 2003-2009
-
-
Besada, L.1
Martinez-Landeira, P.2
Seoane, L.3
Prieto, G.4
Sarmiento, F.5
Ruso, J.M.6
-
120
-
-
78650350397
-
On the self-assembly of a highly selective benzothiazole-based tim inhibitor in aqueous solution
-
Hassan, N.; Gárate, M.P.; Sandoval, T.; Espinoza, L.; Piñeiro, A.n.; Ruso, J.M. On the Self-Assembly of a Highly Selective Benzothiazole-Based TIM Inhibitor in Aqueous Solution. Langmuir, 2010, 26, 16681-16689
-
(2010)
Langmuir
, vol.26
, pp. 16681-16689
-
-
Hassan, N.1
Gárate, M.P.2
Sandoval, T.3
Espinoza, L.4
Piñeiro, A.N.5
Ruso, J.M.6
-
121
-
-
20344366544
-
A comparative study of the physicochemical properties of perfluorinated and hydrogenated amphiphiles
-
Blanco, E.; Gonzàlez-Pérez, A.; Ruso, J.M.; Pedrido, R.; Prieto, G.; Sarmiento, F. A comparative study of the physicochemical properties of perfluorinated and hydrogenated amphiphiles. J. Colloid Interface Sci., 2005, 288, 247-260
-
(2005)
J. Colloid Interface Sci.
, vol.288
, pp. 247-260
-
-
Blanco, E.1
Gonzàlez-Pérez, A.2
Ruso, J.M.3
Pedrido, R.4
Prieto, G.5
Sarmiento, F.6
-
122
-
-
0035866883
-
Effect of temperature on micelle formation in aqueous nabr solutions of octyltrimethylammonium bromide
-
Zieliński, R. Effect of Temperature on Micelle Formation in Aqueous NaBr Solutions of Octyltrimethylammonium Bromide. J. Colloid Interface Sci., 2001, 235, 201-209
-
(2001)
J. Colloid Interface Sci.
, vol.235
, pp. 201-209
-
-
Zieliński, R.1
-
123
-
-
0036351224
-
Thermodynamics of micellization of alkyldimethylbenzylammonium chlorides in aqueous solutions
-
Rodŕguez, J.R.; Gonzàlez-Pérez, A.; Del Castillo, J.L.; Czapkiewicz, J. Thermodynamics of Micellization of Alkyldimethylbenzylammonium Chlorides in Aqueous Solutions. J. Colloid Interface Sci., 2002, 250, 438-443
-
(2002)
J. Colloid Interface Sci.
, vol.250
, pp. 438-443
-
-
Rodŕguez, J.R.1
Gonzàlez-Pérez, A.2
Del Castillo, J.L.3
Czapkiewicz, J.4
-
124
-
-
77956402498
-
Gum arabic coated magnetic nanoparticles with affinity ligands specific for antibodies
-
Batalha, I.L.; Hussain, A.; Roque, A.C. Gum Arabic coated magnetic nanoparticles with affinity ligands specific for antibodies. J. Mol. Recognit., 2010, 23, 462-471.
-
(2010)
J. Mol. Recognit.
, vol.23
, pp. 462-471
-
-
Batalha, I.L.1
Hussain, A.2
Roque, A.C.3
|