Regulatory polymorphisms play important roles in determining phenotypes and disease susceptibilities through perturbing gene expression. After genetic markers with LD have been mapped, an important task is to evaluate their functional importance based on the identification of regulatory regions and specific regulatory elements. Here we introduce the leading bioinformatics tools and invaluable r...

The drug discovery process has been profoundly changed recently by the adoption of computational methods helping the design of new drug candidates more rapidly and at lower costs. In silico drug design consists of a collection of tools helping to make rational decisions at the different steps of the drug discovery process, such as the identification of a biomolecular target of therapeutical int...

Accurate in silico models for predicting aqueous solubility are needed in drug design and discovery and many other areas of chemical research. We present a statistical modeling of aqueous solubility based on measured data, using a Gaussian Process nonlinear regression model (GPsol). We compare our results with those of 14 scientific studies and 6 commercial tools. This shows that the developed ...

Background: Considering natural thermal stability, Geobacillus stearothermophilus amylase and Cel5E from Clostridium thermocellum are good candidates for industrial applications. To be compatible with the industrial applications, this enzyme should be stable in the high temperatures, so any improvement in their thermal stability is valuable.Objectives: Us...

Digital innovation in cardiovascular medicine: a multi-stakeholder business Cardiovascular diseases affect 15 million people Europe, and digital solutions are now seen as very useful tools the search for new drugs medical devices. SimCardioTest is four-year project funded by European Commission that aims to develop credible computer modelling simulation approaches on cloud-based platform testin...

background: eukaryotic proteins generally have signal peptides, which are not only crucial for their secretion efficiencies but are important for their expression levels. the coagulation factor ix (fix) is a glycoprotein that plays a fundamental role in a blood coagulation pathway. reduced levels or dysfunctional fix are associated with hemophilia b. to improve the hfix secretion efficiency in ...

Introduction: Acinetobacter baumannii is associated with hospital-acquired infections. Outer membrane protein A of A.baumannii (AbOmpA) is a well-characterized virulence factor which has important roles in pathogenesis of this bacterium. Methods: Based on our PCR-sequencing of ompA gene in the clinical isolates, AbOmpA protein can be categorized into two types, named here type-1 and type-2. We ...

Nature was and still is a prolific source of inspiration in pharmacy, cosmetics, and agro-food industries for the discovery of bioactive products. Informatics is now present in most human activities. Research in natural products is no exception. In silico tools may help in numerous cases when studying natural substances: in pharmacognosy, to store and structure the large and increasing number o...