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Data Science | DSDHT
Are there any new drugs left?
Boiling the ocean - integrating everything for patient care
Boiling the ocean - integrating everything together
Gene expression data analysis
Information-based Drug Discovery
Introduction to R Shiny
Managing disease with data science
Mapping Structure to function
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Virtual Screening in Drug Discovery
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.
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