2015 | 2007 | 2006 | 2005 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998

2008 (2)
  1. Molina, E.; Estrada, E.; Nodarse, D.; Torres, L.A.; Gonzalez, H.; Uriarte, E. Quantitative structure-antibacterial activity relationship modeling using a combination of piecewise linear regression-discriminant analysis (I): Quantum chemical, topographic, and topological descriptors. International Journal of Quantum Chemistry 108, 2008, 1856-1871. [PDF]

    Continue reading →
  2. Estrada, E. How the Parts Organize in the Whole? A Top-Down View of Molecular Descriptors and Properties for QSAR and Drug Design. Mini Reviews in Medicinal Chemistry 8, 2008, 213-221. [PDF]

    Continue reading →
2007 (1)
  1. Estrada, E.; Matamala, A. Generalized Topological Indices. Modeling Gas-Phase Rate Coefficients of Atmospheric Relevance. Journal of Chemical Information & Modeling 47, 2007, 794-804. [PDF]

    Continue reading →
2006 (5)
  1. Estrada, E.; Diaz, G. A.; Delgado, E. Predicting infinite dilution activity coefficients of organic compounds in water by quantum-connectivity descriptors. Journal of Computer-Aided Molecular Design 20, 2006, 539-548. [PDF]

    Continue reading →
  2. Estrada, E.; Simon-Manso, Y. Rational Design and First Principles Studies Toward the Discovery of a Small and Versatile New Type of Proton Sponge. Angewandte Chemie, International Edition, 45, 2006, 1719-1721. [PDF]

    Continue reading →
  3. Estrada, E.; Molina, E. Automatic Extraction of Structural Alerts for Predicting Chromosome Aberrations of Organic Compounds. Journal of Molecular Graphics and Modelling, 25, 2006, 275-288. [PDF]

    Continue reading →
  4. Pisco, L.; Kordian, M.; Peseke, K.; Feist, H.; Michalik, D.; Estrada, E.; Carvalho, J.; Quincoces, J. Synthesis of compounds with antiproliferative activity as analogues of prenylated natural products existing in Brazilian propolis. European Journal of Medicinal Chemistry, 41, 2006, 401-407. [PDF]

    Continue reading →
  5. Estrada, E.; Uriarte, E.; Molina, E.; Simon-Manso, Y.; Milne, G. W. A. An integrated in silico analysis of drug-binding to human serum albumin. Journal of Chemical Information and Modeling 46, 2006, 2709-2724. [PDF]

    Continue reading →
2005 (1)
  1. Vilar, S.; Estrada, E.; Uriarte, E.; Santana, L.; Gutierrez, Y. In Silico Studies toward the Discovery of New Anti-HIV Nucleoside Compounds through the Use of TOPS-MODE and 2D/3D Connectivity Indices. 2. Purine Derivatives. Journal of Chemical Information and Modeling 45, 2005, 502-514. [PDF]

    Continue reading →
2004 (6)
  1. Sosted, H.; Basketter, D. A.; Estrada, E.; Johansen, J. D.; Patlewicz, G. Y. Ranking of hair dye substances according to predicted sensitisation potency: quantitative structure-activity relationships. Contact Dermatitis 51, 2004, 241-254.

    Continue reading →
  2. Whelan, M. J.; Estrada, E.; van Egmond, R. A modelling assessment of the atmospheric fate of volatile methyl siloxanes and their reaction products. Chemosphere 57, 2004, 1427-1437.

    Continue reading →
  3. Estrada, E.; Delgado, E. J.; Alderete, J. B.; Ja?a, G. A. Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds. Journal of Computational Chemistry 25, 2004, 1787-1796.

    Continue reading →
  4. Estrada, E.; Patlewicz, G. On the usefulness of graph-theoretic descriptors in predicting theoretical parameters. Phototoxicity of polycyclic aromatic hydrocarbons (PAHs). Croatica Chemica Acta 77, 2004, 203-211.

    Continue reading →
  5. Estrada, E.; Patlewicz, G.; Gutierrez, Y. From knowledge generation to knowledge archive. A general strategy using TOPS-MODE with DEREK to formulate new alerts for skin sensitisation. Journal of Chemical Information and Computer Sciences 44, 2004, 688-698. [PDF]

    Continue reading →
  6. Estrada, E.; Quincoces, J.; Patlewicz, G. Creating molecular diversity from antioxidants in Brazilian propolis. Combination of TOPS-MODE QSAR and Virtual structure generation. Molecular Diversity 8, 2004, 21-33.

    Continue reading →
2003 (4)
  1. Estrada, E.; Patlewicz, G.; Uriarte, E. From Molecular Graphs to Drugs. A Review on the Use of Topological Indices in Drug Design and Discovery. Indian Journal of Chemistry 42A, 2003, 1315-1329.

    Continue reading →
  2. Estrada, E; Patlewicz, G.; Chamberlain, M.; Basketter, D.; Larbey, S. Computer-aided knowledge generation for understanding skin sensitization mechanisms. The TOPS-MODE approach. Chemical Research in Toxicology 16, 2003, 1226-1235.

    Continue reading →
  3. 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 and QSAR in Environmental Research 14, 2003, 145-163.

    Continue reading →
  4. Estrada, E.; Gonzalez, H. What Are the Limits of Applicability for Graph Theoretic Descriptors in QSPR/QSAR? Modeling Dipole Moments of Aromatic Compounds with TOPS-MODE Descriptors. Journal of Chemical Information and Computer Sciences 43, 2003, 75-84.

    Continue reading →
2002 (3)
  1. Estrada, E.; Vilar, S.; Uriarte, E.; Gutierrez, Y. In Silico Studies toward the Discovery of New Anti-HIV Nucleoside Compounds with the Use of TOPS-MODE and 2D/3D Connectivity Indices. 1. Pyrimidyl Derivatives. Journal of Chemical Information and Computer Sciences 42, 2002, 1194-1203.

    Continue reading →
  2. Perdomo-L?pez, I.; Rodriguez-Perez, A. I.; Yzquierdo-Peiro, J. M.; White, A.; Estrada, E.; Villa, T. G.; Torres-Labandeira, J. J. Effect of cyclodextrins on the solubility and antimycotic activity of sertaconazole: experimental and computational studies. Journal of Pharmaceutical Sciences 91, 2002, 2408-2415

    Continue reading →
  3. Echezarreta-Lopez, M. M.; Perdomo-Lopez, I.; Estrada, E.; Vila-Jato, J. L.; Torres-Labandeira, J. J. Utility of nuclear magnetic resonance spectroscopy to characterize the structure of dexamethasone sodium phosphate inclusion complexes with cyclodextrins in solution and to analyze potential competitive effects. Journal of Pharmaceutical Sciences 91, 2002, 1536-1547.

    Continue reading →
2001 (5)
  1. Estrada, E.; Molina, E.; Uriarte, E. Quantitative structure-toxicity relationships using TOPS-MODE. 2. Neurotoxicity of a non-congeneric series of solvents. SAR and QSAR in Environmental Research 12, 2001, 445-459.

    Continue reading →
  2. Estrada, E.; Uriarte, E. Quantitative structure-toxicity relationships using TOPS-MODE. 1. Nitrobenzene Toxicity to Tetrahymena pyriformis. SAR and QSAR in Environmental Research 12, 2001, 309-324.

    Continue reading →
  3. Estrada, E.; Uriarte, E. Recent advances on the role of topological indices in drug discovery research. Current Medicinal Chemistry 8, 2001, 1699-1714.

    Continue reading →
  4. Estrada, E.; Molina, E.; Perdomo-Lopez, I. Can 3D structural parameters be predicted from 2D (topological) molecular descriptors. Journal of Chemical Information and Computer Sciences 41, 2001, 1015-1021.

    Continue reading →
  5. Pose-Vilarnovo, B.; Perdomo-Lopez, I.; Echezarreta-Lopez, M.; Schroth-Pardo, P.; Estrada, E.; Torres-Labandeira, J. J. Improvement of water solubility of sulfamethizole through its complexation with ?- and hydroxypropyl-?-cyclodextrin. Characterization of the interaction in solution and in solid state. European Journal of Pharmaceutical Science 13, 2001, 325-331.

    Continue reading →
2000 (7)
  1. Estrada, E.; Perdomo-Lopez, I.; Torres-Labandeira, J. J. Molecular modeling (MM2 and PM3) and experimental (NMR and thermal analysis) studies on the inclusion complex of salbutamol and Β-cyclodextrin. The Journal of Organic Chemistry 65, 2000, 8510-8517.

    Continue reading →
  2. Estrada, E.; Pe?a, A. In Silico studies for the rational discovery of anticonvulsant compounds. Bioorganic and Medicinal Chemistry 8, 2000, 2755-2770.

    Continue reading →
  3. Estrada, E.; Guti?rrez, Y.; Gonz?lez, H. Modeling diamagnetic and magnetooptic properties of organic compounds with the TOSS-MODE approach. Journal of Chemical Information and Computer Sciences 40, 2000, 1386-1399.

    Continue reading →
  4. Estrada, E.; Gonz?lez, J. C.; Santana, L.; Uriarte, E.; Castineiras, A. Synthesis, X-ray molecular structure and semiempirical calculations of a new heteroarylpiperazine derivative. Structural Chemistry 11, 2000, 249-256.

    Continue reading →
  5. Estrada, E.; Uriarte, E.; Montero, A.; Teijeira, M.; Santana, L.; De Clercq, E. A novel approach for the virtual screening and rational design of anticancer compounds. Journal of Medicinal Chemistry 43, 2000, 1975-1985.

    Continue reading →
  6. Estrada, E. On the Topological Sub-Structural Molecular Design (TOSS-MODE) in QSPR/QSAR and Drug Design Research. SAR & QSAR in Environmental Research 11, 2000, 55-73.

    Continue reading →
  7. Estrada, E. A computer-based approach to describe the Carbon-13 NMR chemical shifts of alkanes by the generalized spectral moments of iterated line graphs. Computers & Chemistry 24, 2000, 193-201.

    Continue reading →
1999 (1)
  1. Estrada, E.; Gutierrez, Y. Modeling Chromatographic Parameters by A Novel Graph Theoretical Sub-Structural Approach. Journal of Chromatography A, 858, 1999,187-199.

    Continue reading →
1998 (3)
  1. Estrada, E.; Pe?a, A.; Garcia-Domenech, R. Designing Sedative/Hypnotic Compounds from a Novel Substructural Graph-theoretical Approach. Journal of Computer-Aided Molecular Design, 12, 1998, 583-595.

    Continue reading →
  2. Estrada, E. Structure-mutagenicity relationships in 2-furylethylene derivatives. A molecular orbital study of the role of nitro groups. Mutation Research 420, 1998, 67-75.

    Continue reading →
  3. Estrada, E. Modelling the Diamagnetic Susceptibilities of Organic Compounds by a Substructural Graph Theoretical Approach. Journal of Chemical Society. Faraday Transactions, 94, 1998, 1407-1411.

    Continue reading →
1994 (1)
  1. Llorente, B.; Rivero, N.; Carrasco, R.; Martinez, R. S.; Estrada, E. A QSAR Study of Quinolones Based on Electrotopological State Index for Atoms. Quantitative Structure-Activity Relationships 13, 1994, 419-425.

    Continue reading →