CORDIS Project
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This project focuses on improving computational chemistry methods for drug design by enhancing docking calculations. It introduces new scoring functions that account for specific molecular interactions, aiming to increase the accuracy of predicting how drugs bind to their targets.
The subject of the present proposal is computational chemistry with specific aim to incorporate certain interactions into docking calculations.
The docking technique helps the design and synthesis of efficient pharmaceuticals that act via ligand–receptor interactions.
In the frame of the project, new scoring function (SF) term(s) will be introduced for selected interactions (π – π stacking and halogen bonds) using experimental enthalpic data and combined quantum-mechanical/molecular-mechanical c…
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