Description of the project
In the early stages of drug design, where computational processes (CADD) are used to find candidate molecules and become a drug, simple and less accurate chemical models are used to satisfy the trade-off between computational time (cost) and accuracy of the results Increasing the accuracy of the results increases the probability of success of the candidate molecules in the subsequent phases of drug design. Quantifying this commitment, increasing the success probabilities of the 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 project of development of a drug.
The research project aims to extend the application of hydrophobic descriptors derived from quantum mechanical calculations coupled to continuum models of solvation to receptor-based molecular design. This will allow to go beyond the methods already developed at Pharmacelera within ligand-based design (PharmScreen), addressing the design of new methodologies to apply these descriptors bearing in mind 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 the ligands in order to search for new compounds that may be of interest.
