Final Report Summary - PELE (P.E.L.E (Protein Energy Landscape Exploration): a la carte drug design tools) Along the PELE advanced ERC grant, the EAPM laboratory at the Barcelona Supercomputing Center has developed and provided, as a free internet application, one of the best tools to computationally model the interaction between drugs and proteins (the most common therapeutic drug receptors). Our novel techniques acurrately map such interactions in a short time (typically overnight), allowing to quickly advance in better drug developments. PELE’s efficiency and speed also allows, for example, mapping individual responses to specific drugs. In this line, we have developed the most accurate HIV protease drug efficacy predictor upon virus mutation, a significant step towards personalized medicine.Besides developing PELE’s free tool (https://pele.bsc.es/pele.wt) we have been engaged in several application studies with research labs and industrial partners. As a result, we have established active research programs with pharmaceutical (such as Astrazeneca) and biotechnology (such as Novozymes) industries. From these studies, several drug-candidates and improved (industrial) enzymes are in different stages of development.Thanks to the ERC grant our modeling techniques are now in place and accessible to all the community, opening multiple possibilities in future molecular modeling applications, not only in drug design but in other primary interest areas such as enzyme enginnering.
