The article provides a comprehensive overview of computational methods in drug discovery, focusing on both structure-based and ligand-based approaches. Structure-based methods rely on the 3D structures of target proteins to predict binding interactions, while ligand-based methods use chemical similarity and QSAR models to identify potential drug candidates. The article covers the preparation of ligand libraries, representation of small molecules, target databases, and benchmarking techniques. It also discusses advanced topics such as virtual high-throughput screening (vHTS), molecular dynamics simulations, and the integration of protein flexibility in docking. The importance of computational methods in reducing the number of compounds that need to be tested experimentally and improving the efficiency of drug discovery is emphasized. The article concludes with a discussion on the application of these methods in predicting and optimizing drug metabolism and pharmacokinetics properties, including ADMET characteristics.The article provides a comprehensive overview of computational methods in drug discovery, focusing on both structure-based and ligand-based approaches. Structure-based methods rely on the 3D structures of target proteins to predict binding interactions, while ligand-based methods use chemical similarity and QSAR models to identify potential drug candidates. The article covers the preparation of ligand libraries, representation of small molecules, target databases, and benchmarking techniques. It also discusses advanced topics such as virtual high-throughput screening (vHTS), molecular dynamics simulations, and the integration of protein flexibility in docking. The importance of computational methods in reducing the number of compounds that need to be tested experimentally and improving the efficiency of drug discovery is emphasized. The article concludes with a discussion on the application of these methods in predicting and optimizing drug metabolism and pharmacokinetics properties, including ADMET characteristics.