The implementation of the project “Integrated platform for the research and development of innovative drugs for oncological and metabolic diseases” requires the constant and synergic integration of our three main research lines
Platform Design and Development
Design and development of a technical and scientific platform for data storage and handling, databases query, and physical-chemical properties predictions accessible by all of the companies of the consortium thanks to cloud computing technology. A team of highly skilled informaticians, cheminformaticians ans chemometricians, as well as researcher who understand biological and pharmaceutical meanings of experimental data work toghether for the completion of this goal.
- Design of database for chemical structures, experimental data, spectral characterization (big data), metadata
- Integration of an highthroughput platform for LCMS lipidomics and software for MetID and LipidID
- Developing of a cloud-area for the database
- Developing of a secure and encrypted access (both in download and upload) to the database from any electronic device and OS
Lipidomics and Medicinal Chemistry
Design and development of novel compounds. The chemical and pharmaceutical character of innovation is granted by a design step guided by lipidomics investigations on human microtissues. The completion of this step is promoted by the collaboration of the Department of Chemistry, Biology and Biotechnology of the University of Perugia.
- Optimization of metabolism properties and early-toxicity tests of developed compounds
- highthroughput lipidomic invesitgations by means of LCMS lipidomics, LipidID and MetID software
- Human microtissues experiments
- Multivariate statistical analysis and evaluation of the effect of the dosed compounds (end points) via lipidomic fingerprints comparison
Drug Design and Molecular Modelling
Development of in silico models of target receptors, identification of ‘hot-spots’ and molecular backbones of interest to be investigated, virtual screenings and selection of promising pharmaceutical candidates to be synthesised and optimized. The computational chemistry and drug design expertise of our scientific director Prof. Gabriele Cruciani and of the R&D group guide the development of this goal.
- Design, optimization and use of software for the virtual screening of biological targets and ligands
- Target and ligand interactions simulation
- Physical-chemical properties predictions of drug candidates