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Join date: Oct 24, 2023


Structure-based drug design (SBDD) is the design and optimization of hits or lead compounds using structural information obtained from X-ray crystallography, Cryo-EM, or NMR. The discovery of lead compounds is upstream in the drug discovery process, where computer-assisted structure-based virtual screening also plays an important role. It uses molecular docking technology to automatically match small molecules in a compound database at the binding site based on the three-dimensional structure of the receptor. Binding energy calculation is then performed for possible binding modes, which applies a scoring function based on molecular force fields and results in an energy ranking of the compounds.



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