Virtual screening

Virtual Screening refers to methods which simulate the results of a high throughput screen on the computer. They can be ligand-based methods - LBVS (e.g. predictive modeling or similarity-based) or structure-based methods - SBVS (docking). Until recently LBVS methods seemed to outperform LBVS methods (as measured by ROC curves, confusion matrices, etc) although some recent reports indicate better performance with the best docking methods.

In the video Abhik Seal describes about Virtual screening how virtual screening is performed and what are the steps to do it along with necessary filtering of molecules.

Here is the presentation

Below Abhik Seal describes how to perform similarity searching using open source toolkits like RDKit and postgres sql database and ChEMBL Bioactivity database.