Project description
In the initial phases of drug design, where computational processes (CADD) are used to find candidate molecules and become a drug, simple and less precise chemical models are used to satisfy the trade-off between calculation time (cost) and accuracy of results. Increasing the accuracy of results increases the chances of success of candidate molecules in subsequent phases of drug design. Quantifying this trade-off, increasing the chances of success of subsequent phases by 1% would imply a saving of 52M euros, while reducing the execution time by 1% would imply a saving of 9M euros in a drug development project.
The research project aims to extend the application of hydrophobic descriptors derived from quantum mechanical calculations coupled to continuum solvation models to receptor-based molecular design. This will allow us to go beyond the methods already developed at Pharmacelera within ligand-based design (PharmScreen), addressing the design of new methodologies to apply these descriptors taking into account the structural information of the biological target. In particular, work will be done on modeling the characteristics of the receptor cavity and its relationship with ligands in order to search for new compounds that may be of interest.
