Comprehending renin inhibitor’s binding affinity using structure-based approaches

Developing an effective polarizable bond method for small molecules with application to optimized molecular docking

“…Compared to experimental screening [12][13][14] methods, VS is much faster and cost-efficient. There are two types of virtual screening methods: ligand-based [15][16][17][18][19] and structure-based 10,[20][21][22][23][24][25][26] VS. For the ligandbased VS methods, 2D or 3D chemical similarity analysis is usually used to scan the compound library against known active compounds. For the structure-based VS methods, molecular docking and scoring is usually applied to evaluate whether a compound can t well with the binding site of a target.…”

Prediction on the Inhibition Ratio of Pyrrolidine Derivatives on Matrix Metalloproteinase Based on Gene Expression Programming

“…The advantages of QSAR lie in that once the model is established, the nature of the compound can be predicted by the compound structure, and reasonable explanation can be made on the action mechanism of the drugs [13–15]. The method extends the range of rational drug screening and is helpful for finding new drugs according to the action mechanism [16–20]. …”