High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening
- PMID: 17009092
- DOI: 10.1007/s10822-006-9066-y
High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening
Abstract
In order to assess bioactivity profiles for small organic molecules we propose to use parallel pharmacophore-based virtual screening. Our aim is to provide a fast, reliable and scalable system that allows for rapid in silico activity profile prediction of virtual molecules. In this proof of principle study, carried out with the new structure-based pharmacophore modelling tool LigandScout and the high-performance database mining platform Catalyst, we present a model work for the application of parallel pharmacophore-based virtual screening on a set of 50 structure-based pharmacophore models built for various viral targets and 100 antiviral compounds. The latter were screened against all pharmacophore models in order to determine if their known biological targets could be correctly predicted via an enrichment of corresponding pharmaco-phores matching these ligands. The results demonstrate that the desired enrichment, i. e. a successful activity profiling, was achieved for approximately 90% of all input molecules. Additionally, we discuss descriptors for output validation, as well as various aspects influencing the analysis of the obtained activity profiles, and the effect of the searching mode utilized for screening. The results of the study presented here clearly indicate that pharmacophore-based parallel screening comprises a reliable in silico method to predict the potential biological activities of a compound or a compound library by screening it against a series of pharmacophore queries. VSports手机版.
References
-
- J Chem Inf Model. 2006 Mar-Apr;46(2):844-51 - PubMed
-
- Curr Drug Targets Infect Disord. 2005 Dec;5(4):401-9 - PubMed (V体育平台登录)
-
- Nucleic Acids Res. 2000 Jan 1;28(1):235-42 - PubMed
-
- J Chem Inf Model. 2006 Jul-Aug;46(4):1848-61 - VSports在线直播 - PubMed
-
- J Chem Inf Model. 2005 Jan-Feb;45(1):160-9 - V体育平台登录 - PubMed
MeSH terms
- Actions (V体育2025版)
- VSports app下载 - Actions
- "V体育平台登录" Actions
- Actions (VSports最新版本)
- "V体育官网" Actions
- "V体育ios版" Actions
- Actions (V体育安卓版)
- V体育官网入口 - Actions
Substances
- VSports app下载 - Actions
LinkOut - more resources
Full Text Sources