Development of an Information System of Structures and Force Field Parameters of Chemical Compounds from Sri Lankan Flora.

In this study, "Sri Lankan Flora" an online web-based information system of phytochemical compounds isolated from the flora of Sri Lanka was proposed. RESULTS: The database contained 3D structures of those compounds, calculated quantitative-structure-activity relationship (QSAR) data and the GROMOS 54a7 force field parameters for each and every compound. The manually curated chemical structures, activities and force field parameters provide a possible direct avenue for computer aided drug discovery. The present study is a continuing project with a wider goal of building up a database, not only for assisting the computer aided drug designing process, but also for other chemical applications, as the database includes structural, physical, chemical and dynamic properties of chemical compounds of flora of Sri Lanka. The database is freely accessible at: http://science.cmb.ac.lk/tools/slflora. PMID: 30306862 [PubMed - as supplied by publisher]
Source: Combinatorial Chemistry and High Throughput Screening - Category: Chemistry Authors: Tags: Comb Chem High Throughput Screen Source Type: research