Fig. 1
From: An integrated approach with new strategies for QSAR models and lead optimization
The main steps of our method. For a target protein, we first use in-house docking tool, GEMDOCK, to identify the potential leads with protein-lead complex and generate protein-lead interaction profiles used as the QSAR features. GEMPLS and GEMkNN are applied for feature selection and building preliminary QSAR models to statistically yield the consensus features. Based on known lead structures and consensus interaction features, we infer the ligand common/specific skeletons to construct robust QSAR models and lead optimization