Ana G. Maldonado

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The management of chemical information has become a particularly complex problem with the apparition of combinatorial chemistry and the growing of chemical databases. Currently, different approaches are used to structure this information without following a standard language or framework. However, a normalized framework would allow better data exchanges(More)
Predictive modeling has become a practical research tool in homogeneous catalysis. It can help to pinpoint 'good regions' in the catalyst space, narrowing the search for the optimal catalyst for a given reaction. Just like any other new idea, in silico catalyst optimization is accepted by some researchers and met with skepticism by others. The basic(More)
This paper presents a new protocol based on 3D molecular descriptors using QM calculations for use in CoMFA-like 3D-QSSR. The new method was developed and then applied to predict catalytic selectivity in the asymmetric alkylation of aldehydes catalyzed by Zn-aminoalcohols. The molecular descriptors are obtained straightforwardly from the electronic charge(More)
We introduce the principles and the architecture of a user-friendly software named MOLDIA (Molecular Diversity Analysis) which aims to the comparison of diverse molecular data sets through an XML structured database of predefined fragments. The MOLDIA descriptors are composed of complex fingerprint-like structures, which enclose not only structural(More)
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