Based on structure-activity relationships, a series of mathematical models of computation (
BioEpisteme®) are being developed to predict potential mechanisms of action, therapeutic activities, toxicities, ADME profiles, drug interactions and the role in cellular processes of small molecular entities. These predictive models are integrated in an
in silico Drug Discovery System (i-DDS), which orbits the unlimited chemical and biological spaces (
PSMEL® and
Conveyor® respectively), identifying dynamic interplays which, through experimentation, lead to potential therapeutic candidates.
The Natural Way to Drug Discovery
Natural products are attractive sources for discovering new drugs. The mechanisms of action of thousands of molecular entities from medicinal plants remain to be elucidated. Experimental screening of these compounds is time-consuming and costly. Computational structure-based tools developed at Prous Institute allow rapid, reliable and cost-effective screening of compounds with a vast molecular diversity against therapeutic targets for diabetes,
stress-related psychiatric disorders, chronic obstructive pulmonary disease (COPD) and chronic asthma. more...