Virtual screening

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Virtual Screening or virtual high-throughput screening (vHTS) is molecular docking in high throughput.

vHTS is an important tool in early stage ligand discovery for targets where a structure of the target is available. vHTS docks a database of small molecules against a target, often a protein, using a molecular docking program. It ranks the database from best to worst based on an energy score, calculated using a scoring function. The goal is to discover novel ligands that can be progressed from hit to lead candidate as part of a drug-development program, as performed in pharmaceutical industry, biotech, and academia.

vHTS has also been used for target-free ligand discovery, based on the similarity of known actives to compounds in the database. We prefer the term "ligand-based screening" to apply to these methods, which are also known as "similarity searching", "scaffold hopping", "shape tanimoto", "fingerprint methods" among other names.

vHTS is implemented in a number of programs, including DOCK, GOLD, FlexX, ICM, Glide, AutoDOCK and many others.

vHTS is complementary to de novo design programs, which build molecules in situ.

The success of vHTS, such as it is, can be attributed to the docking of purchasable compounds, which makes failure cheap.

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