Carlos Martínez Cortés

Universidad Católica San Antonio de Murcia | UCAM

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...

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...