Details

Position

Former group member

First Name

Daniel

Last Name

Álvarez García

Title

8 : Not applicable

Project

In general trends my work is focused on drug discovery processes and in the development of new techniques and methods to aid and improve the current landscape of drug R&D in the pharmaceutical field.

Particularly, I'm working on improving MDMix methodology, firstly published by J.Seco and X.Barril, and finding and developing new applications of the method.
The new applications under study are:

• binding affinity prediction
• potential use for docking and virtual screening
• hit to lead and lead optimization

The published method predicts binding hotspots and tries to give some total binding score (or druggability prediction score). Through Molecular Dynamics in aqueous-organic solvent mixtures we obtain density maps that well correspond to binding spots of crystal resolved structures.

The current work aims at obtaining a more quantitative application. We obtain, after a series of mathematical correction techniques, atomic binding energy maps that can potentially be used in the different application fields mentioned above.

History

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Member for

14 years 1 day

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