| Markovian chemicals" in silico" design (MARCH-INSIDE), a promising approach for computer-aided molecular design I: discovery of anticancer compounds H Gonzáles-Díaz, O Gia, E Uriarte, I Hernádez, R Ramos, M Chaviano, ... Journal of Molecular Modeling 9, 395-407, 2003 | 107 | 2003 |
| 3D-MEDNEs: an alternative “in silico” technique for chemical research in toxicology. 1. prediction of chemically induced agranulocytosis HG Díaz, Y Marrero, I Hernández, I Bastida, E Tenorio, O Nasco, E Uriarte, ... Chemical research in toxicology 16 (10), 1318-1327, 2003 | 106 | 2003 |
| A new topological descriptors based model for predicting intestinal epithelial transport of drugs in Caco-2 cell culture YM Ponce, MAC Perez, VR Zaldivar, HG Diaz, F Torrens J Pharm Pharm Sci 7 (2), 186-199, 2004 | 102 | 2004 |
| TOPS-MODE based QSARs derived from heterogeneous series of compounds. Applications to the design of new herbicides MP González, HG Díaz, RM Ruiz, MA Cabrera, R Ramos de Armas Journal of chemical information and computer sciences 43 (4), 1192-1199, 2003 | 100 | 2003 |
| A topological sub-structural approach for predicting human intestinal absorption of drugs MAC Pérez, MB Sanz, LR Torres, RG Ávalos, MP González, HG Díaz European journal of medicinal chemistry 39 (11), 905-916, 2004 | 91 | 2004 |
| A topological substructural approach for the prediction of P-glycoprotein substrates MA Cabrera, I González, C Fernández, C Navarro, M Bermejo Journal of Pharmaceutical Sciences 95 (3), 589-606, 2006 | 81 | 2006 |
| Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds AM Helguera, MP González, MNDS Cordeiro, MÁC Pérez Toxicology and applied pharmacology 221 (2), 189-202, 2007 | 76* | 2007 |
| Provisional Classification and in Silico Study of Biopharmaceutical System Based on Caco-2 Cell Permeability and Dose Number H Pham-The, T Garrigues, M Bermejo, I González-Álvarez, ... Molecular Pharmaceutics 10 (6), 2445-2461, 2013 | 75 | 2013 |
| Application of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential AH Morales, PR Duchowicz, MÁC Pérez, EA Castro, MNDS Cordeiro, ... Chemometrics and Intelligent Laboratory Systems 81 (2), 180-187, 2006 | 74 | 2006 |
| In Silico prediction of Caco‐2 cell permeability by a classification QSAR approach H Pham The, I González‐Álvarez, M Bermejo, V Mangas Sanjuan, ... Molecular informatics 30 (4), 376-385, 2011 | 69 | 2011 |
| Quantitative structure activity relationship for the computational prediction of nitrocompounds carcinogenicity AH Morales, MÁC Pérez, RD Combes, MP González Toxicology 220 (1), 51-62, 2006 | 65 | 2006 |
| Total and local quadratic indices of the “molecular pseudograph’s atom adjacency matrix”. Application to prediction of Caco-2 permeability of drugs YM Ponce, MAC Pérez, VR Zaldivar, E Ofori, LA Montero International Journal of Molecular Sciences 4 (8), 512-536, 2003 | 64 | 2003 |
| A novel approach to predict a toxicological property of aromatic compounds in the Tetrahymena pyriformis MP González, HG Dı́az, MA Cabrera, RM Ruiz Bioorganic & medicinal chemistry 12 (4), 735-744, 2004 | 59 | 2004 |
| Unified Markov thermodynamics based on stochastic forms to classify drugs considering molecular structure, partition system, and biological species:: distribution of the … H González-Díaz, G Agüero, MA Cabrera, R Molina, L Santana, E Uriarte, ... Bioorganic & medicinal chemistry letters 15 (3), 551-557, 2005 | 57 | 2005 |
| Computational modeling of human oral bioavailability: what will be next? MÁ Cabrera-Pérez, H Pham-The Expert opinion on drug discovery 13 (6), 509-521, 2018 | 50 | 2018 |
| TOPS‐MODE approach for the prediction of blood–brain barrier permeation MA Cabrera, M Bermejo, M Pérez, R Ramos Journal of pharmaceutical sciences 93 (7), 1701-1717, 2004 | 48 | 2004 |
| Exploring the conformational changes of the ATP binding site of gyrase B from Escherichia coli complexed with different established inhibitors by using molecular dynamics … L Saíz-Urra, MA Cabrera, M Froeyen Journal of Molecular Graphics and Modelling 29 (5), 726-739, 2011 | 45 | 2011 |
| Quantitative Structure− Carcinogenicity Relationship for Detecting Structural Alerts in Nitroso Compounds: Species, Rat; Sex, Female; Route of Administration, Gavage A Morales Helguera, M Perez Gonzalez, MN Dias Soeiro Cordeiro, ... Chemical research in toxicology 21 (3), 633-642, 2008 | 45 | 2008 |
| ADME prediction with KNIME: development and validation of a publicly available workflow for the prediction of human oral bioavailability G Falcón-Cano, C Molina, MÁ Cabrera-Pérez Journal of chemical information and modeling 60 (6), 2660-2667, 2020 | 44 | 2020 |
| In silico assessment of ADME properties: advances in Caco-2 cell monolayer permeability modeling MÁ Cabrera-Pérez, NH Nam, JA Castillo-Garit, B Rasulev, H Le-Thi-Thu, ... Current Topics in Medicinal Chemistry 18 (26), 2209-2229, 2018 | 41 | 2018 |
ISABEL GONZALEZ ALVAREZFarmacia y Tecnologia Farmaceutica. Universidad Miguel Hernandez de ElcheEmail được xác minh tại umh.es
