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Técnicas de ingeniería informática e inteligencia artificial para clasificación : aplicaciones para el descubrimiento de fármacos y dianas moleculares
(2013)
[Resumen] La búsqueda de nuevos fármacos y sus dianas moleculares tiene mucho interés en la industria farmacológica, con implicaciones en práctica clínica contra enfermedades complejas, especialmente contra los microbios ...
He–, Ne–, and Ar–phosgene intermolecular potential energy surfaces
(ACS Publications, 2013-04-12)
[Abstract] Using the CCSD(T) model, we evaluated the intermolecular potential energy surfaces of the He–, Ne–, and Ar–phosgene complexes. We considered a representative number of intermolecular geometries for which we ...
Biomedical data integration in computational drug design and bioinformatics
(Bentham Science, 2013)
[Abstract In recent years, in the post genomic era, more and more data is being generated by biological high throughput technologies, such as proteomics and transcriptomics. This omics data can be very useful, but the real ...
Applied Computational Techniques on Schizophrenia Using Genetic Mutations
(Bentham, 2013-03-01)
[Abstract] Schizophrenia is a complex disease, with both genetic and environmental influence. Machine learning techniques can be used to associate different genetic variations at different genes with a (schizophrenic or ...
MIANN models in medicinal, physical and organic chemistry
(Bentham, 2013)
[Abstract] Reducing costs in terms of time, animal sacrifice, and material resources with computational methods has become a promising goal in Medicinal, Biological, Physical and Organic Chemistry. There are many computational ...
Kernel-Based Feature Selection Techniques for Transport Proteins Based on Star Graph Topological Indices
(Bentham, 2013)
[Abstract] The transport of the molecules inside cells is a very important topic, especially in Drug Metabolism. The experimental testing of the new proteins for the transporter molecular function is expensive and inefficient ...
The Rücker–Markov invariants of complex bio-systems: applications in parasitology and neuroinformatics
(Elsevier, 2013-02-23)
[Abstract] Rücker's walk count (WC) indices are well-known topological indices (TIs) used in Chemoinformatics to quantify the molecular structure of drugs represented by a graph in Quantitative structure–activity/property ...
Evolutionary Computation and QSAR Research
(Bentham Science, 2013)
[Abstract] The successful high throughput screening of molecule libraries for a specific biological property is one of the main improvements in drug discovery. The virtual molecular filtering and screening relies greatly ...
S2SNet: a tool for transforming characters and numeric sequences into star network topological indices in chemoinformatics, bioinformatics, biomedical, and social-legal sciences
(Bentham, 2013)
[Abstract] The study of complex systems such as proteins/DNA/RNA or dynamics of tax law systems can be carried out with the complex network theory. This allows the numerical quantification of the significant information ...
Modeling complex metabolic reactions, ecological systems, and financial and legal networks with MIANN models based on Markov-Wiener node descriptors
(American Chemical Society, 2013-12-08)
[Abstract] The use of numerical parameters in Complex Network analysis is expanding to new fields of application. At a molecular level, we can use them to describe the molecular structure of chemical entities, protein ...