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Cheminformatics & Molecular Modeling

Cheminformatics & Molecular Modeling [Code No: IPK0801]

Cheminformatics and molecular modeling are being used at Institut Pasteur Korea to accelerate the drug discovery process. At the early stage of the drug discovery program, cheminformatics is applied once hits are obtained from high-throughput screening. These hits are clustered by chemical structural information and therefore we obtain the structure activity relationship (SAR) information of hit compounds. We also gather the information about druggability, novelty and patentability of compounds providing chemists the criteria for decision making at hit confirmation and scaffold selection stage. At the lead optimization stage, molecular modeling is required in both ligand-based and structure-based approaches. We apply ligand-based modeling such as structure conformation analysis and pharmacophore modeling when targets are unknown. Also, physicochemical properties of chemicals are predicted providing information for improving compound properties. In the case of target-based drug discovery, structure-based techniques such as docking and putative 3D structure modeling provide good information for optimization step. In addition, virtual screening is performed to select possible binding compounds to the known target without the necessity to run high-throughput screening.