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Computer-Aided Design of Ionic Liquids as Active Pharmaceutical Ingredients

Objetivo

The drug discovery and development process is lengthy, costly, and fraught with high risks, often leading to a low success rate for new chemical entities (NCEs) from discovery through to market approval. A major challenge in advancing many NCEs is their poor bioavailability, primarily dictated by solubility and dissolution rates. Additionally, the solid-state nature of many drugs introduces the risk of polymorphism, which can adversely affect both development costs and therapeutic efficacy. An innovative solution to these challenges is the transformation of solid-state active pharmaceutical ingredients (APIs) into liquid salt forms, known as ionic liquids (API-ILs). While API-ILs show great promise for improving bioavailability and mitigating polymorphism, current design approaches are heavily reliant on expert guidelines and checklists, which limits exploration to a narrow chemical space. To overcome these limitations, the CADAPIL project proposes developing novel models for the computer-aided design (CAD) of API-ILs, resulting in a software package, openAPI-ILDesign, that will enable comprehensive exploration of the chemical space of API-ILs. These models and the corresponding software aim to identify new formulations with optimal thermodynamic and physicochemical properties, addressing the bioavailability challenges of NCEs and revolutionizing the design of next-generation drug formulations.

Ámbito científico (EuroSciVoc)

Palabras clave

Programa(s)

Tema(s)

Régimen de financiación

HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships

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Convocatoria de propuestas

(se abrirá en una nueva ventana) HORIZON-MSCA-2024-PF-01

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Coordinador

IMPERIAL COLLEGE OF SCIENCE TECHNOLOGY AND MEDICINE
Aportación neta de la UEn
€ 276 187,92
Dirección
SOUTH KENSINGTON CAMPUS EXHIBITION ROAD
SW7 2AZ London
Reino Unido
Región
London Inner London — West Westminster
Tipo de actividad
Higher or Secondary Education Establishments
Enlaces
Coste total
Sin datos