Abstract:
Ligand-based Virtual screening became a standard in-silico complement to the wet laboratory screening in small molecules discovery. It utilizes prior knowledge about mole...View moreMetadata
Abstract:
Ligand-based Virtual screening became a standard in-silico complement to the wet laboratory screening in small molecules discovery. It utilizes prior knowledge about molecules to rank a set of candidate molecules with yet unknown activity. Virtual screening software is often implemented as a specialized screening tool or as a part of a drug-discovery suite where ligand-based screening is one of the available tools. There exist many approaches to virtual screening, but although there exist several free-to-use screening tools, these tools usually provide only single approach to screening or do not provide user with aggregated analyses of multiple (preferably state-of-the-art) screening approaches. Such a functionality would be useful since different screening approaches yield different ranking of the candidate molecules. To the best of our knowledge there is no freely available, easy-to-use, tool that would allow to apply multiple screening approaches to a dataset and subsequently facilitate integration and interpretation of the results. Here, we present the first version of such a tool called ViSeT, available at https://github.com/skodapetr/viset under the MIT licence. ViSeT is a web-based, extensible, ligand-based virtual screening tool supporting multiple screening approaches and subsequent analysis of the results.
Date of Conference: 13-16 November 2017
Date Added to IEEE Xplore: 18 December 2017
ISBN Information: