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Modeling the pharmacokinetics profiles of therapeutic peptides by chemoinformatics methods

Project description

Virtual screening of therapeutic peptides could break current barriers to widespread use

Over the last couple of decades, substantial technological progress has renewed scientists' interest in the promise of therapeutic peptides to improve the health and well-being of people around the globe. However, despite their potential application in numerous conditions and diseases, therapeutic peptides face important practical barriers related to low stability and short half-life. The EU-funded PeptiMOL project is developing mathematical models and computational tools in a Java-based chemoinformatic platform to help scientists virtually screen or design peptides based on desirable physicochemical characteristics and bioactivity. The project aims to introduce alternative routes of peptide administration, replacing the multiple injections per day currently required for many conditions.


Peptides have been acclaimed as the drugs of the future, thanks to their high specificity and activity, as well as their easy degradation. This implies that they generally possess reduced toxicity, few secondary effects, and are thus administered in small doses.

Peptides possess multiple therapeutic applications, which include: antivirals, antifungals, antibiotics, modulators of the immune, cardiovascular and nervous systems, etc. However, it has been demonstrated that therapeutically relevant peptides generally exhibit limited capacity to diffuse across biomembranes such as the human gastrointestinal epithelium, in addition to their low stability. Moreover, due the short plasmatic half-life and low stability of these peptides, they are administered through injections, often several times a day. It is essential to develop methods for modeling the bioactivity of peptides, predict their pharmacokinetic profiles and ultimately allow for the design of novel peptide chains adapted to predetermined bioactivity profiles. Such modeling systems will allow for the design of peptides with favorable therapeutic efficacy, and above all, ensure their adequate bioavailability and (preferably oral) administration.

Based on this background, the objectives of PeptiMOL are:
• Define parameters (numerical molecular descriptors) for characterizing the structural, compositional and physicochemical properties of peptides and develop a user-friendly Java-based tool for their computation.
• Construct mathematical models to predict the PK properties of peptides using the state of the art statistical and machine learning techniques.
• Implement the developed models in a Java-based chemoinformatic platform which will enable potential end-users to virtually screen peptide libraries or design novel peptide structures with desirable physicochemical and PK profiles.


Net EU contribution
€ 160 932,48
46018 Valencia

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Este Comunitat Valenciana Valencia/València
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Total cost
€ 160 932,48