Your browser doesn't support javascript.
loading
Creating and virtually screening databases of fluorescently-labelled compounds for the discovery of target-specific molecular probes.
Kamstra, Rhiannon L; Dadgar, Saedeh; Wigg, John; Chowdhury, Morshed A; Phenix, Christopher P; Floriano, Wely B.
Affiliation
  • Kamstra RL; Department of Chemistry, Lakehead University, Thunder Bay, ON, P7B 5E1, Canada.
J Comput Aided Mol Des ; 28(11): 1129-42, 2014 Nov.
Article in En | MEDLINE | ID: mdl-25150502
Our group has recently demonstrated that virtual screening is a useful technique for the identification of target-specific molecular probes. In this paper, we discuss some of our proof-of-concept results involving two biologically relevant target proteins, and report the development of a computational script to generate large databases of fluorescence-labelled compounds for computer-assisted molecular design. The virtual screening of a small library of 1,153 fluorescently-labelled compounds against two targets, and the experimental testing of selected hits reveal that this approach is efficient at identifying molecular probes, and that the screening of a labelled library is preferred over the screening of base compounds followed by conjugation of confirmed hits. The automated script for library generation explores the known reactivity of commercially available dyes, such as NHS-esters, to create large virtual databases of fluorescence-tagged small molecules that can be easily synthesized in a laboratory. A database of 14,862 compounds, each tagged with the ATTO680 fluorophore was generated with the automated script reported here. This library is available for downloading and it is suitable for virtual ligand screening aiming at the identification of target-specific fluorescent molecular probes.
Subject(s)

Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: User-Computer Interface / Molecular Probes / Databases, Factual / Botulinum Toxins, Type A Type of study: Diagnostic_studies / Screening_studies Limits: Humans Language: En Journal: J Comput Aided Mol Des Journal subject: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Year: 2014 Document type: Article Affiliation country: Canada Country of publication: Netherlands

Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: User-Computer Interface / Molecular Probes / Databases, Factual / Botulinum Toxins, Type A Type of study: Diagnostic_studies / Screening_studies Limits: Humans Language: En Journal: J Comput Aided Mol Des Journal subject: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Year: 2014 Document type: Article Affiliation country: Canada Country of publication: Netherlands