A practical Java tool for small-molecule compound appraisal

• DOI: 10.1186/s13321-015-0079-1
• Publication Date: 2015-06-15T07:53:29Z
• Authors: Parisa Amani; Todd Sneyd; Sarah Preston; Neil D Young; Lyndel Mason; Ulla-Maja Bailey; Jonathan Baell; David Camp; Robin B Gasser; Alain-Dominique G...; Paul Taylor; Andreas Hofmann
• Keywords: PubChem; Chemical database; ASCII; Interface (matter); Graphical user interface

The increased use of small-molecule compound screening by new users from a variety different academic backgrounds calls for adequate software to administer, appraise, analyse and exchange information obtained experiments. While spreadsheet solutions exist, there is need that can be easily deployed convenient use. Java application cApp addresses this aids in the handling storage on compounds. intended appraisal compounds with respect their physico-chemical properties, analysis relation adherence likeness rules as well recognition pan-assay interference components cross-linking identical entries PubChem Compound Database. Results are displayed tabular form graphical interface, but also written an HTML or PDF format. output data ASCII format allows further processing using other suitable programs. Other features include similarity searches against user-provided libraries Database, clustering based MaxMin algorithm. personal database solution which handle all major chemical formats. Being standalone software, it has no dependency than virtual machine thus conveniently deployed. It streamlines molecules properties drug discovery criteria; distributed under GNU Affero General Public License version 3 available http://www.structuralchemistry.org/pcsb/ . To download cApp, will asked name, institution email address. A detailed manual downloaded site, online tutorials at http://www.structuralchemistry.org/pcsb/capp.php