Ana Maldonado

      Researcher in chemoinformatics

Patents

1. S. Mastronianni, P. Pringle, A. Maldonado, G. Rothenberg, I. Mikhel. March 24th (2011) Organophosphorus compounds, catalytic systems including said compounds, and hydrocyanation method using said catalytic systems. Patent No.: WO/2011/032835. PCT/EP2010/062755.


2. F. Decampo, G. Mignani, B. Pavageau, A. Maldonado. Avril 20th (2012) Accepteurs quinones pour application photovoltaique. Patent depot No.: R12045.

Articles in journals

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10. Zea Strassberger, Maurice Mooijman, Eelco Ruijter, Albert H. Alberts, Ana G. Maldonado, Romano Orru, Gadi Rothenberg. Finding furfural hydrogenation catalysts via predictive modeling. Adv. Synt. Cat. 352(13): 2201-2210 (2010).



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9. Ana. G. Maldonado, Gadi Rothenberg. Predictive modeling in homogeneous catalysis: a tutorial. Chem. Soc. Rev. 39: 1891-1902 (2010).

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8. Ana. G. Maldonado, Gadi Rothenberg. Predictive modelling in catalysis from dream to reality. Chem. Eng. Proc. June (2009).
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7. Ana G. Maldonado, Jos A. Hageman, Sergio Mastroianni, Gadi Rothenberg. Backbone Diversity Analysis in Catalyst Design. Adv. Synth. Catal. 351: 387-396 (2009).
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6. Carles Bo, Manuel Urbano Cuadrado, Jorge Carbo and Ana G. Maldonado. New Quantum Mechanics-Based Three-Dimensional Molecular Descriptors for Use in QSSR Approaches: Application to Asymmetric Catalysis. J. Chem. Inf. Model. 47(6): 2228-2234 (2007).
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5. Ana G. Maldonado, Jean-Pierre Doucet, Michel Petitjean and Bo-Tao Fan. MolDiA: A Novel Molecular Diversity Analysis Tool. Part 1: Principles and Architecture. J. Chem. Inf. Model. 47(6): 2197-2207 (2007).

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4. Ana G. Maldonado, Michel Petitjean, Jean-Pierre Doucet, Annick Panaye and Bo Tao Fan. MolDIA: XML based system of molecular diversity analysis towards virtual screening and QSPR. SAR and QSAR in Environmental Research 17(1): 11-23 (2006).
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3. Ana G. Maldonado, Michel Petitjean, Jean-Pierre Doucet and Bo Tao Fan. Molecular Similarity and Diversity: Concepts and Applications. Review. Molecular Diversity, 10(1): 39-79 (2006).
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2. Ana G. Maldonado, Using XML for Structuring the Chemical Information: Towards a Chemical Knowledge Representation. Long paper published by MDPI. Online Edition ISBN 3-906980-17-0 (2005).
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1. Ana G. Maldonado and J.L.Paz, Study of the solvent stochastic effects in a strongly driven two level system in Four Wave Mixing spectroscopy .Short paper published by the International Society for Optical Engineering (SPIE). Ed. Proceeding SPIE, 4419: 34-37 (2001).

Conferences and workshops

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May 19-24, 2009 : Ana G. Maldonado, and G. Rothenberg, In silico Catalyst Design: Using Backbone Diversity. Poster presented at: IDECAT conference, Frontier in Catalysis and Material Chemistry, Porquerolles island, France.
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April 26-29, 2009 : Ana G. Maldonado, and G. Rothenberg, Customizing predictive modeling and ligand design for industrial applications of homogeneous catalysis. Talk presented at: EUROCOMBICAT 2009: European Conference on Combinatorial Catalysis Research and High-Throughput Technologies, Gandia, Spain.
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March 2-4, 2009 : Ana G. Maldonado and G. Rothenberg, A methodology for predictive modeling in homogeneous catalysis: applications in green chemistry. Presented at: Xth Netherlands Catalysis and Chemistry Conference, Noordwijkerhout, The Netherlands.
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28 September-2 October 2008 : Ana G. Maldonado, S. Mastroianni and G. Rothenberg, In silico Catalyst Design: Using Backbone Diversity. Poster presented at: 5th International Conference on Combinatorial and High-Throughput Materials, Kloster Seeon, Germany.
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March 3-5, 2008 : Ana G. Maldonado and G. Rothenberg, Backbone Diversity Analysis in Catalyst Design. Poster presented at: IXth Netherlands Catalysis and Chemistry Conference, Noordwijkerhout, The Netherlands.
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September 1-5, 2007 : Jean-Pierre Doucet, Ana G. Maldonado, Michel Petitjean and Bo Tao Fan, User Customized Molecular Diversity Analysis using the MolDiA Software. Poster presented at: Fourth International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2007). Moscow, Russia.
http://infochim.u-strasbg.fr/recherche/europeen_chemistry/
29 May-1 June, 2006 : Ana G. Maldonado, Florent Barbault, Michel Petitjean, Jean-Pierre Doucet and Bo Tao Fan, A New Structural approach for Molecular Similarity and Diversity in Chemoinformatics. Talk presented at: Workshop Chemoinformatics in Europe: Research and Teaching. VVF Obernai, France.
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May 8-12, 2006 : Ana G. Maldonado, Michel Petitjean, Jean-Pierre Doucet, Annick Panaye and Bo Tao Fan, MolDIA: Fragment Approaching to Molecular Similarity and Diversity Analysis. Poster presented at: The 12th International Workshop on Quantitative Structure-Activity Relationships in Environmental Toxicology. Lyon, France.
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October 2005 : Ana G. Maldonado, Michel Petitjean, Jean-Pierre Doucet, Annick Panaye and Bo Tao Fan, MolDIA: XML Based System of Molecular Diversity Analysis Towards Virtual Screening and QSPR. Poster presented at: Third International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2005). Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences. Shanghai, China.
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July 2005 : Ana G. Maldonado, Using XML for Structuring the Chemical Information: Towards a Chemical Knowledge Representation. Talk presented at: Third Conference on the Foundations of Information Science (FIS2005). ENSTA. Paris, France.
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July 2005 : Ana G. Maldonado, Diversite Moleculaire: Application au Criblage Virtuel et Correlation avec des Proprietes Physico-chimiques. Talk presented at: Congres des doctorants, Laboratoire ITODYS, CNRS-UMR 7086, Universite Paris 7-Denis Diderot. Paris, France.
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April 2002 : J.L.Paz, T.Cussati, I. Urdaneta and Ana Maldonado. Aportes del Laboratorio de Quimica computacional de la USB. Poster presented at: Jornadas de investigacion, XX Aniversario del Postgrado en Quimica, Facultad de Ciencias, Universidad Central de Venezuela. Caracas, Venezuela.
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February 2002 : Ana G. Maldonado, Estudio de la propagacion de la senal de FWM en sistemas de dos niveles. Poster presented at: Primer Concurso de Carteles de Aporte Cientifico a la Quimica. Universidad Simon Bolivar. Caracas, Venezuela.
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November 2001 : Ana G. Maldonado and J.L.Paz, Propagation study of the Four-Wave Mixing signal in two level systems: Stochastic considerations. Poster presented at: 51ava Conferencia de la Asociacion Venezolana para el Avance de la Ciencia (ASOVAC). Tachira, Venezuela.
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September 2001 : Ana G. Maldonado and J.L.Paz, Study of the solvent stochastic effects in a strongly driven two level system in Four Wave Mixing spectroscopy. Poster presented at: IV Conferencia RIAO - VII OPTILAS. Tandil, Buenos Aires, Argentina.
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September 2001 : Ana G. Maldonado, Nonlinear response function for time-domain and frequency-domain Four Wave Mixing signal. Seminary presented at: 1er Ciclo de Charlas del Departamento de Quimica. Universidad Simon Bolivar. Caracas, Venezuela.
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April 2001 : Ana G. Maldonado, Formalism to analyze the effects of the electromagnetic field in the optical properties of a two level system immersed in a thermal bath. Seminary presented at: 2do Ciclo de Charlas del Departamento de Quimica. Universidad Simon Bolivar. Caracas, Venezuela.

Other publications

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Ana G. Maldonado, Diversite Moléculaire : Application au Criblage Virtuel, Correlation avec des Proprietes Physico-chimiques. PhD thesis. University Paris 7 - Denis Diderot, 19 september 2006.PDF
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Ana G. Maldonado, Formalismo para Estudiar los Efectos del Solvente en un Sistema Molecular Acoplado a un Bano Termico. Trabajo de Grado. Universidad Simon Bolivar, Caracas, Venezuela.