Drug Design


MaldE Scientific provides Computational Science service aimed at replacing, complementing and guiding experiments for the purpose of Drug Design, Discovery and Development, using a combination of Molecular Dynamics (MD) simulations, Free Energy (FE) and Quantum Mechanical (QM) calculations.

The focus is on the validation of ligand-protein crystal/NMR structures considering the thermodynamically feasible tautomeric/protomeric forms as well as orientations/conformations of ligand molecules in free and bound states.

Drug design is explored using the free energy (ΔΔG)-guided optimization where novel chemical entities are computationally screened against a given therapeutic target to improve potency and selectivity. These computations could replace the chemical synthesis and biological screening for a large number of molecules.