Traditional in vitro high throughput screening (HTS) is the prevailing although expensive method to discover new leads for drug development. Therefore virtual high throughput screening (vHTS) can be an attractive alternative. Among many applications published recently there are several examples of novel drugs discovery by virtual screening.

The screening of large databases for possible lead compounds has recently become a routine procedure [1]. In this way a large number of compounds can be evaluated against target in a rapid and automated manner. In this process smaller sets of pre-filtered, top-scored molecules are selected as candidates for biological assays in HTS. Combination of vHTS and HTS is actually very significant to drug discovery.

Software tools for virtual screening can be grouped in four classes [2]:

• Structure-based virtual screening
• Ligand-based virtual screening
• Similarity-based virtual screening
• Pharmacophore-based virtual screening.

An attempt to classify and summarize the most important software tools for virtual screening methods will be presented. Moreover several successful examples of novel bioactive compounds discovery by vHTS during the past three years will be provided.

1. B. K. Shoichet, Virtual Screening of Chemical Libraries, Nature, 2004, 432, 862-5.
2. Chemoinformatics in Drug Discovery in: Methods and Principles in Medicinal Chemistry, T. I. Opera (Ed.), vol. 23, Wiley-VCH, Weinheim, pp 493 (2005).

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