Carlos Martínez Cortés

Saint Anthony Catholic University | UCAM

Nowadays, most of the health expenditure is due to chronic patients who are readmitted several times for their pathologies. Personalized prevention strategies could be developed to improve the management of these patients. The aim of the present work was to develop local predictive models using interpretable machine learning techniques to early ide...

Sensory processing sensitivity (SPS) is a personality trait that makes certain individuals excessively sensitive to stimuli. People carrying this trait are defined as Highly Sensitive People (HSP). The SPS trait is notably prevalent among nursing students and nurse staff. Although there are HSP diagnostic tools, there is little information about ea...

Drug development is a complex, costly, and time-consuming endeavor. While high-throughput screening (HTS) plays a critical role in the discovery stage, it is one of many factors contributing to these challenges. In certain contexts, virtual screening can complement the HTS, potentially offering a more streamlined approach in the initial stages of d...

Developing new drugs is an expensive and lengthy endeavor, partly due to the reliance on high-throughput screening (HTS), which involves significant costs and is time-consuming. Virtual screening, particularly molecular docking, offers a more cost-effective and faster alternative for identifying promising drug candidates. However, the effectiveness...

Machine learning (ML) models are often valued by the accuracy of their predictions. However, in some areas of science, the inner workings of models are as relevant as their accuracy. To understand how ML models work internally, the use of interpretability algorithms is the preferred option. Unfortunately, despite the diversity of algorithms availab...

Classical Molecular Dynamics (MD) simulate the dynamical evolution of biological systems at the atomic level. Using MD in conjunction with high-performance computing (HPC) architectures we can evaluate the possible interactions between a ligand library against one protein target to find a drug that can influence a protein target to cure a disease....

One of the most featured techniques to analyze the physical movement of molecules is Molecular Dynamics (MD) simulations. Among the different programs used to perform them, GROMACS is one of the most widely used open-source packages. We present ASGARD, a software to perform analysis of MD protein or protein-ligand complex simulations and to generat...

Since 2011 Direct Acting antivirals (DAAs) drugs targeting different non-structural (NS) viral proteins (NS3, NS5A or NS5B inhibitors) have been approved for clinical use in HCV therapies. However, currently there are not licensed therapeutics to treat Flavivirus infections and the only licensed DENV vaccine, Dengvaxia, is restricted to patients wi...

The endogenous protease furin is a key protein in many different diseases, such as cancer and infections. For this reason, a wide range of studies has focused on targeting furin from a therapeutic point of view. Our main objective consisted of identifying new compounds that could enlarge the furin inhibitor arsenal; secondarily, we assayed their ad...

Peripheral targets like pancreatic-lipase appear to be the most suitable pharmacological alternative for obesity, as with orlistat, although its adverse effects limit its use. Therefore, the aim of this work was to identify new natural compounds able to inhibit pancreatic-lipase in an in vitro model. The DrugBank database was used to perform dockin...

The selectivity of encapsulation of leflunomide and teriflunomide by native α-, β-and γ-cyclodextrins was investigated through 1 H NMR and molecular modeling. Thermodynamic analysis revealed the main driving forces involved in the binding. For α-cyclodextrin, the partial encapsulation was obtained while deep penetration was characterized for the ot...

p>SARS-CoV-2 has been exhibiting extremely spreading property all around the world since its existence from Wuhan-China in December-2019. Although it has caused a death toll of over than 1.3 M people, no validated vaccine has been proposed yet. On the other hand, very dense studies on the vaccine development have been carrying out in some countries...

Virtual screening (VS) methods have been shown to increase success rates in many drug discovery campaigns, when they complement experimental approaches, such as high-throughput screening methods or classical medicinal chemistry approaches. Nevertheless, predictive capability of VS is not yet optimal, mainly due to limitations in the underlying phys...

The interpretability of classification systems refers to the ability of these to express their behaviour in a way that is easily understandable by a user. Interpretable classification models allow for external validation by an expert and, in certain disciplines such as medicine or business, providing information about decision making is essential f...

The ease of interpretation of a classification model is essential for the task of validating it. Sometimes it is required to clearly explain the classification process of a model’s predictions. Models which are inherently easier to interpret can be effortlessly related to the context of the problem, and their predictions can be, if necessary, ethic...