PUBLICATIONS

Papers - Molecular Modeling

By Topic:
All | Complex Networks | Mathematical Chemistry | Molecular Modeling | Protein Studies | Book Chapters | Most Cited

42. Molina, E.; Estrada, E.; Nodarse, D.; Torres, L.A.; González, 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.
41. 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. Link
40. Estrada, E.; Matamala, A. Generalized Topological Indices. Modeling Gas-Phase Rate Coefficients of Atmospheric Relevance. Journal of Chemical Information & Modeling 47, 2007, 794-804. Link
39. Estrada, E.; Díaz, 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. Link
38. Estrada, E.; Simón-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. Link
37. 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. Link
36. 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. Link
35. Estrada, E.; Uriarte, E.; Molina, E.; Simón-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. Link
34. 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. Link
33. Søsted, 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. Link
32. 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. Link
31. Estrada, E.; Delgado, E. J.; Alderete, J. B.; Jaña, G. A. Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds. Journal of Computational Chemistry 25, 2004, 1787-1796. Link
30. 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. Link
29. 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. Link
28. 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. Link
27. 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.
26. 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. Link
25. 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. Link
24. 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. Link
23. 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. Link
22. Perdomo-López, I.; Rodríguez-Pérez, A. I.; Yzquierdo-Peiró, 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 Link
21. 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. Link
20. 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. Link
19. 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. Link
18. Estrada, E.; Perdomo-López, I.; Torres-Labandeira, J. J. Combination of 2D, 3D-Connectivity and Quantum Chemical Descriptors in QSPR. Complexation of α- and β-Cyclodextrin with Benzene Derivatives. Journal of Chemical Information and Computer Sciences 41, 2001, 1561-1568. Link
17. Estrada, E.; Uriarte, E. Recent advances on the role of topological indices in drug discovery research. Current Medicinal Chemistry 8, 2001, 1699-1714. Link
16. Estrada, E.; Molina, E.; Perdomo-López, I. Can 3D structural parameters be predicted from 2D (topological) molecular descriptors. Journal of Chemical Information and Computer Sciences 41, 2001, 1015-1021. Link
15. 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 β- and hydroxypropyl-β-cyclodextrin. Characterization of the interaction in solution and in solid state. European Journal of Pharmaceutical Science 13, 2001, 325-331. Link
14. 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. Link
13. Estrada, E.; Peña, A. In Silico studies for the rational discovery of anticonvulsant compounds. Bioorganic and Medicinal Chemistry 8, 2000, 2755-2770. Link
12. Estrada, E.; Gutiérrez, Y.; González, 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. Link
11. Estrada, E.; González, J. C.; Santana, L.; Uriarte, E.; Castiñeiras, A. Synthesis, X-ray molecular structure and semiempirical calculations of a new heteroarylpiperazine derivative. Structural Chemistry 11, 2000, 249-256. Link
10. 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. Link
9. 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. Link
8. 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. Link
7. Estrada, E.; Gutierrez, Y. Modeling Chromatographic Parameters by A Novel Graph Theoretical Sub-Structural Approach. Journal of Chromatography A, 858, 1999,187-199. Link
6. Estrada, E.; Gómez, M.; Castañedo, N.; Pérez, C. Theoretical and Experimental Study on the Structure of 1-(5-X-fur-2-yl)-2-nitro-2-Y-ethylenes. Journal of Molecular Structure (THEOCHEM) 468, 1999, 193-200. Link
5. Gutman, I.; Estrada, E. Acerca del uso de diferentes representaciones moleculares para la predicción de propiedades físico-químicas de compuestos orgánicos. Índice de Wiener de alcanos [On the use of different molecular representations for the prediction of physico-chemical properties of organic compounds. Wiener index of alkanes]. Afnidad 56, 1999, 253-256.
4. Estrada, E.; Peña, A.; García-Domenech, R. Designing Sedative/Hypnotic Compounds from a Novel Substructural Graph-theoretical Approach. Journal of Computer-Aided Molecular Design, 12, 1998, 583-595. Link
3. 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. Link
2. 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.
1. Llorente, B.; Rivero, N.; Carrasco, R.; Martínez, R. S.; Estrada, E. A QSAR Study of Quinolones Based on Electrotopological State Index for Atoms. Quantitative Structure-Activity Relationships 13, 1994, 419-425.