Citations (46)
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Hanumanth Srikanth Cheruvu, Xin Liu, Jeffrey E. Grice & Michael S. Roberts. (2020) Modeling percutaneous absorption for successful drug discovery and development. Expert Opinion on Drug Discovery 15:10, pages 1181-1198.
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S. Yu, S. Jia, D. Wang, Z. Lv, Y. Chen, N. Wang, W. Yao & J. Yuan. (2020) Predicting pungency and understanding the pungency mechanism of capsaicinoids using TOPS-MODE approach. SAR and QSAR in Environmental Research 31:7, pages 527-545.
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Faqir Muhammad, Majid Jaberi-Douraki, Damião Pergentino de Sousa & Jim E. Riviere. (2017) Modulation of chemical dermal absorption by 14 natural products: a quantitative structure permeation analysis of components often found in topical preparations. Cutaneous and Ocular Toxicology 36:3, pages 237-252.
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A. Pérez-Garrido, F. Girón-Rodríguez, A. Morales Helguera, F. Borges & R.D. Combes. (2014) Topological structural alerts modulations of mammalian cell mutagenicity for halogenated derivatives. SAR and QSAR in Environmental Research 25:1, pages 17-33.
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G. Patlewicz, A. O. Aptula, E. Uriarte, D. W. Roberts, P. S. Kern, G. F. Gerberick, I. Kimber, R. J. Dearman, C. A. Ryan & D. A. Basketter. (2007) An evaluation of selected global (Q)SARs/expert systems for the prediction of skin sensitisation potential. SAR and QSAR in Environmental Research 18:5-6, pages 515-541.
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Articles from other publishers (41)
Swapnil Chavan, Nikolai Scherbak, Magnus Engwall & Dirk Repsilber. (2020) Predicting Chemical-Induced Liver Toxicity Using High-Content Imaging Phenotypes and Chemical Descriptors: A Random Forest Approach. Chemical Research in Toxicology 33:9, pages 2261-2275.
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Ivanka Tsakovska, Ilza Pajeva, Merilin Al Sharif, Petko Alov, Elena Fioravanzo, Simona Kovarich, Andrew P. Worth, Andrea-Nicole Richarz, Chihae Yang, Aleksandra Mostrag-Szlichtyng & Mark T.D. Cronin. (2017) Quantitative structure-skin permeability relationships. Toxicology 387, pages 27-42.
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Valeria V. Kleandrova, Feng Luan, Alejandro Speck-Planche & M. Natália D. S. Cordeiro. 2017. Materials Science and Engineering. Materials Science and Engineering
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Valeria V. Kleandrova, Feng Luan, Alejandro Speck-Planche & M. Natália D. S. Cordeiro. 2017. Pharmaceutical Sciences. Pharmaceutical Sciences
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Valeria V. Kleandrova, Feng Luan, Alejandro Speck-Planche & M. Natália D. S. Cordeiro. 2015. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment
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Esvieta Tenorio-Borroto, Claudia G. Peñuelas-Rivas, Juan C. Vásquez-Chagoyán, Nilo Castañedo, Francisco J. Prado-Prado, Xerardo García-Mera & Humberto González-Díaz. (2014) Model for high-throughput screening of drug immunotoxicity – Study of the anti-microbial G1 over peritoneal macrophages using flow cytometry. European Journal of Medicinal Chemistry 72, pages 206-220.
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Nerea Alonso, Olga Caamaño, Francisco J. Romero-Duran, Feng Luan, M. Natália D. S. Cordeiro, Matilde Yañez, Humberto González-Díaz & Xerardo García-Mera. (2013) Model for High-Throughput Screening of Multitarget Drugs in Chemical Neurosciences: Synthesis, Assay, and Theoretic Study of Rasagiline Carbamates. ACS Chemical Neuroscience 4:10, pages 1393-1403.
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Alejandro Speck-Planche, Valeria V. Kleandrova & M. Natália D.S. Cordeiro. (2013) 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. European Journal of Pharmaceutical Sciences 48:4-5, pages 812-818.
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Jintao Yuan, Yuepu Pu & Lihong Yin. (2012) Liver Specificity of the Carcinogenicity of NOCs: A Chemical–Molecular Perspective. Chemical Research in Toxicology 25:11, pages 2432-2442.
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Jintao Yuan, Yuepu Pu & Lihong Yin. (2012) QSAR study of liver specificity of carcinogenicity of N-nitroso compounds. Ecotoxicology and Environmental Safety 84, pages 282-292.
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Esvieta Tenorio-Borroto, Claudia G. Peñuelas Rivas, Juan C. Vásquez Chagoyán, Nilo Castañedo, Francisco J. Prado-Prado, Xerardo García-Mera & Humberto González-Díaz. (2012) ANN multiplexing model of drugs effect on macrophages; theoretical and flow cytometry study on the cytotoxicity of the anti-microbial drug G1 in spleen. Bioorganic & Medicinal Chemistry 20:20, pages 6181-6194.
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Alfonso Pérez-Garrido, Aliuska Morales Helguera, Juana M. Morillas Ruiz & Pilar Zafrilla Rentero. (2012) Topological sub-structural molecular design approach: Radical scavenging activity. European Journal of Medicinal Chemistry 49, pages 86-94.
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Jintao Yuan, Yuepu Pu & Lihong Yin. (2011)
Predicting Carcinogenicity and Understanding the Carcinogenic Mechanism of
N
-Nitroso Compounds Using a TOPS-MODE Approach
. Chemical Research in Toxicology 24:12, pages 2269-2279.
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Alejandro Speck-Planche, Valeria V. Kleandrova, Feng Luan & M. Natália D.S. Cordeiro. (2011) Fragment-based QSAR model toward the selection of versatile anti-sarcoma leads. European Journal of Medicinal Chemistry 46:12, pages 5910-5916.
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Alejandro Speck-Planche, Valeria V. Kleandrova, Feng Luan & M. Natália D.S. Cordeiro. (2011) Multi-target drug discovery in anti-cancer therapy: Fragment-based approach toward the design of potent and versatile anti-prostate cancer agents. Bioorganic & Medicinal Chemistry 19:21, pages 6239-6244.
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Alejandro Speck-Planche, Valeria V. Kleandrova & Julio A. Rojas-Vargas. (2011) QSAR model toward the rational design of new agrochemical fungicides with a defined resistance risk using substructural descriptors. Molecular Diversity 15:4, pages 901-909.
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Alejandro Speck-Planche, Lisvey Guilarte-Montero, Reider Yera-Bueno, Julio A Rojas-Vargas, América García-López, Eugenio Uriarte & Enrique Molina-Pérez. (2011) Rational design of new agrochemical fungicides using substructural descriptors. Pest Management Science 67:4, pages 438-445.
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Alfonso Pérez-Garrido, Aliuska Morales Helguera, Gabriel Caravaca López, M.Natália D.S. Cordeiro & Amalio Garrido Escudero. (2010) A topological substructural molecular design approach for predicting mutagenesis end-points of α, β-unsaturated carbonyl compounds. Toxicology 268:1-2, pages 64-77.
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Alfonso Pérez-Garrido, Aliuska Morales Helguera, M. Natália D.S. Cordeiro & Amalio Garrido Escudero. (2009) QSPR modelling with the topological substructural molecular design approach: β-cyclodextrin complexation. Journal of Pharmaceutical Sciences 98:12, pages 4557-4576.
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Roberto Todeschini & Viviana Consonni. 2009. Molecular Descriptors for Chemoinformatics. Molecular Descriptors for Chemoinformatics
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Ernesto Estrada. (2008) Quantum-Chemical Foundations of the Topological Substructural Molecular Design. The Journal of Physical Chemistry A 112:23, pages 5208-5217.
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Alfonso Pérez-Garrido, Maykel Pérez González & Amalio Garrido Escudero. (2008) Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. Bioorganic & Medicinal Chemistry 16:10, pages 5720-5732.
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De‐Ling XIAN, Ke‐Long HUANG, Su‐Qin LIU & Jing‐Yi XIAO. (2008) Quantitative Retention‐Activity Relationship Studies by Liposome Electrokinetic Chromatography to Predict Skin Permeability. Chinese Journal of Chemistry 26:4, pages 671-676.
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Aliuska Morales Helguera, Maykel Pérez González, Maria Natália Dias Soeiro Cordeiro & Miguel Ángel Cabrera Pérez. (2008) Quantitative Structure−Carcinogenicity Relationship for Detecting Structural Alerts in Nitroso Compounds: Species, Rat; Sex, Female; Route of Administration, Gavage. Chemical Research in Toxicology 21:3, pages 633-642.
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Andrés García-Lorenzo, Emilia Tojo, José Tojo, Marta Teijeira, Francisco J. Rodríguez-Berrocal, Maykel Pérez González & Vicenta S. Martínez-Zorzano. (2008) Cytotoxicity of selected imidazolium-derived ionic liquids in the human Caco-2 cell line. Sub-structural toxicological interpretation through a QSAR study. Green Chemistry 10:5, pages 508.
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Guoping Lian, Longjian Chen & Lujia Han. (2008) An evaluation of mathematical models for predicting skin permeability. Journal of Pharmaceutical Sciences 97:1, pages 584-598.
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José L. ReinoLiane Saiz-UrraRosario Hernández-GalánVicente J. AránPeter B. HitchcockJames R. HansonMaykel Perez GonzalezIsidro G. Collado. (2007)
Quantitative Structure−Antifungal Activity Relationships of Some Benzohydrazides against
Botrytis cinerea
. Journal of Agricultural and Food Chemistry 55:13, pages 5171-5179.
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Liane Saíz-Urra, Maykel Pérez González, Isidro G. Collado & Rosario Hernández-Galán. (2007) Quantitative structure–activity relationship studies for the prediction of antifungal activity of N-arylbenzenesulfonamides against Botrytis cinerea. Journal of Molecular Graphics and Modelling 25:5, pages 680-690.
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M.T.D. Cronin & M. Hewitt. 2007. Comprehensive Medicinal Chemistry II. Comprehensive Medicinal Chemistry II
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Aliuska Helguera Morales, Miguel Ángel Cabrera Pérez, Robert D. Combes & Maykel Pérez González. (2006) Quantitative structure activity relationship for the computational prediction of nitrocompounds carcinogenicity. Toxicology 220:1, pages 51-62.
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Miguel Angel Cabrera, Isabel González, Carlos Fernández, Carmen Navarro & Marival Bermejo. (2006) A topological substructural approach for the prediction of P-glycoprotein substrates. Journal of Pharmaceutical Sciences 95:3, pages 589-606.
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Aliuska Morales Helguera, Miguel Angel Cabrera Pérez, Maykel Pérez González, Reinaldo Molina Ruiz & Humberto González Díaz. (2005) A topological substructural approach applied to the computational prediction of rodent carcinogenicity. Bioorganic & Medicinal Chemistry 13:7, pages 2477-2488.
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Santiago Vilar, Ernesto Estrada, Eugenio Uriarte, Lourdes Santana & Yaquelin Gutierrez. (2005) 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 45:2, pages 502-514.
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Maykel Pérez González, Maria del Carmen Teran Moldes, Yagamare Fall, Luiz Carlos Dias & Aliuska Morales Helguera. (2005) A topological sub-structural approach to the mutagenic activity in dental monomers. 3. Heterogeneous set of compounds. Polymer 46:8, pages 2783-2790.
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Miguel Angel Cabrera Pérez, Marival Bermejo Sanz, Liliana Ramos Torres, Ricardo Grau Ávalos, Maykel Pérez González & Humberto González Díaz. (2004) A topological sub-structural approach for predicting human intestinal absorption of drugs. European Journal of Medicinal Chemistry 39:11, pages 905-916.
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Miguel Angel Cabrera Pérez & Marival Bermejo Sanz. (2004) In silico prediction of central nervous system activity of compounds. Identification of potential pharmacophores by the TOPS–MODE approach. Bioorganic & Medicinal Chemistry 12:22, pages 5833-5843.
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Maykel Pérez González, Luiz Carlos Dias, Aliuska Morales Helguera, Yanisleidy Morales Rodrı́guez, Luciana Gonzaga de Oliveira, Luis Torres Gomez & Humberto Gonzalez Diaz. (2004) TOPS-MODE based QSARs derived from heterogeneous series of compounds. Applications to the design of new anti-inflammatory compounds. Bioorganic & Medicinal Chemistry 12:16, pages 4467-4475.
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Miguel Angel Cabrera, Marival Bermejo, Maykel Pérez & Ronal Ramos. (2004) TOPS‐MODE Approach for the Prediction of Blood–Brain Barrier Permeation. Journal of Pharmaceutical Sciences 93:7, pages 1701-1717.
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Ernesto Estrada, Grace Patlewicz & Yaquelin Gutierrez. (2004) From Knowledge Generation to Knowledge Archive. A General Strategy Using TOPS-MODE with DEREK To Formulate New Alerts for Skin Sensitization. Journal of Chemical Information and Computer Sciences 44:2, pages 688-698.
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Maykel Pérez González, Aliuska Morales Helguera & Humberto González Dı́az. (2004) A TOPS-MODE approach to predict permeability coefficients. Polymer 45:6, pages 2073-2079.
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Maykel Pérez González, Humberto Gonzalez Díaz, Reinaldo Molina Ruiz, Miguel A. Cabrera & Ronal Ramos de Armas. (2003) TOPS-MODE Based QSARs Derived from Heterogeneous Series of Compounds. Applications to the Design of New Herbicides. Journal of Chemical Information and Computer Sciences 43:4, pages 1192-1199.
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