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Predicting in silico where a ligand binds within a protein structure or how two proteins bind to each other. Common operations include creating 3D conformers from SMILES, parameterising the ligand, docking itself and scoring.

This topic is part of the computational biochemistry field and has a large overlap with cheminformatics.

Predicting in silico where a ligand binds within a protein structure or how two proteins bind to each other. Common operations include creating 3D conformers from SMILES, parameterising the ligand, docking itself and scoring.