Current Topics in Medicinal Chemistry - Volume 13, Issue 5, 2013

The Human Genome Project and the explosion of high-throughput data have transformed the areas of molecular and personalized medicine, which are producing a wide range of studies and experimental results and providing new insights for developing medical applications. Research in many interdisciplinary fields is resulting in data repositories and computational tools that support a wide diversity of tasks: genome sequencing Read More

Recent years have seen a dramatic increase in the amount and availability of data in the diverse areas of medicinal chemistry, making it possible to achieve significant advances in fields such as the design, synthesis and biological evaluation of compounds. However, with this data explosion, the storage, management and analysis of available data to extract relevant information has become even a more complex task that offers Read More

Advances done in “-Omics” technologies in the last 20 years have made available to the researches huge amounts of data spanning a wide variety of biological processes from gene sequences to the metabolites present in a cell at a particular time. The management, analysis and representation of these data have been facilitated by mean of the advances made by biomedical informatics in areas such as data archi Read More

The study of protein-protein interactions (PPIs) has been growing for some years now, mainly as a result of easy access to high-throughput experimental data. Several computational approaches have been presented throughout the years as means to infer PPIs not only within the same species, but also between different species (e.g., host-pathogen interactions). The importance of unveiling the human protein interactio Read More

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 techniques that can be used in this sense. In any case, almost all these methods focus on few fundamental aspects including: type (1) methods to quantify the molecular structure, type (2) methods to link the Read More

The biological function of proteins is strictly related to their molecular flexibility and dynamics: enzymatic activity, protein-protein interactions, ligand binding and allosteric regulation are important mechanisms involving protein motions. Computational approaches, such as Molecular Dynamics (MD) simulations, are now routinely used to study the intrinsic dynamics of target proteins as well as to complement molecula Read More

Due to the fact that the number of deaths due Alzheimer is increasing, the scientists have a strong interest in early stage diagnostic of this disease. Alzheimer’s patients show different kind of brain alterations, such as morphological, biochemical, functional, etc. Currently, using magnetic resonance imaging techniques is possible to obtain a huge amount of biomarkers; being difficult to appraise which of them can explain Read More

The evolution of orthologous proteins opens a new era of research where the concepts of orthology and paralogy have become more and more substantial, as the whole-genome comparison allows their identification in complete genomes. Functional specificity of proteins is understood to be conserved among orthologs but it shows much more variability among paralogs. We used this laying claim to identify inter-species intera Read More

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 non-schizophrenic) phenotype. Several machine learning techniques were applied to schizophrenia data to obtain the results presented in this study. Considering these data, Quantitative Genotype – Disease Relationships ( Read More

There are several classification problems, which are difficult to solve using a single classifier because of the complexity of the decision boundary. Whereas a wide variety of multiple classifier systems have been built with the purpose of improving the recognition process, there is no universal method performing the best. This paper provides a review of different multi-classifiers and some application of them. Also it is shown a Read More