GIUV2025-672
Drug Design and Discovery: Use of computational techniques to identify and optimize new compounds with pharmacological activity. Molecular Modeling: Simulation of the structures and dynamics of molecules to understand their properties and mechanisms of action. Quantitative Structure-Activity Relationships (QSAR): Development of mathematical models to predict the biological activity of chemical compounds based on their structure. Virtual Screening: Use of computational tools to select promising compounds from large databases. Chemical Data Analysis: Integration and analysis of large volumes of chemical data to identify patterns and relationships. Chemical Database Development: Creation and maintenance of databases that store information about chemical compounds and their properties. Drug Delivery Systems: Drug delivery system design refers to the process of creating and optimizing systems that control the release of drugs in the human body. The goal is to ensure that the drug is released safely and effectively, reaching the appropriate therapeutic levels at the desired site of action. These systems can range from simple formulations to complex systems involving nanotechnology and...Drug Design and Discovery: Use of computational techniques to identify and optimize new compounds with pharmacological activity. Molecular Modeling: Simulation of the structures and dynamics of molecules to understand their properties and mechanisms of action. Quantitative Structure-Activity Relationships (QSAR): Development of mathematical models to predict the biological activity of chemical compounds based on their structure. Virtual Screening: Use of computational tools to select promising compounds from large databases. Chemical Data Analysis: Integration and analysis of large volumes of chemical data to identify patterns and relationships. Chemical Database Development: Creation and maintenance of databases that store information about chemical compounds and their properties. Drug Delivery Systems: Drug delivery system design refers to the process of creating and optimizing systems that control the release of drugs in the human body. The goal is to ensure that the drug is released safely and effectively, reaching the appropriate therapeutic levels at the desired site of action. These systems can range from simple formulations to complex systems involving nanotechnology and biodegradable polymers. Molecular Electron Density Theory: MEDT is a theoretical approach that focuses on understanding chemical reactivity and the electron density in molecules. This technique uses density functional theory (DFT) to study chemical reactivity and predict the susceptibility of molecules to reaction with other compounds. MEDT focuses on the analysis of electron density in molecules, which allows the identification of regions of highest reactivity and prediction of how molecules will interact with other compounds. This technique has been widely used in organic chemistry and medicinal chemistry to study the reactivity of molecules and design new compounds with specific properties.
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- Desarrollar modelos computacionales y herramientas para predecir propiedades quimicas y biologicas, para el diseño de nuevos farmacos y materiales
- Computer Aided Molecular Design (CAD).Use algorithms and computational models to design and optimise the structure of molecules with specific properties, such as biological activity or chemical stability.
- Molecular Modeling.It focuses on the development and application of techniques to simulate the behaviour of molecules under different conditions.
- Pharmacoinformatics.It combines chemoinformatics and bioinformatics techniques to study the interaction between drugs and proteins.
- Protein Structure Analysis.Computational techniques to analyse and predict the three-dimensional structure of proteins.
- Prediction of (eco)toxicological parameters.Modelling toxicological and ecotoxicological properties using molecular descriptors and machine learning tools
- Controlled drug release systems.Creating and optimising systems that control the release of drugs in the human body. The aim is to ensure that the drug is released safely and effectively, reaching the appropriate therapeutic levels.
| Name | Nature of participation | Entity | Description |
|---|---|---|---|
| JESUS VICENTE DE JULIAN ORTIZ | Director | Universitat de València | |
| Research team | |||
| OSCAR ENRIQUE ANDREU SANCHEZ | Collaborator | Universitat de València | |
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- Physical Chemistry
