2011/01/31 by Andrei A. Gakh, Michael N. Burnett, Sergei V. Trepalin +1 · 2 citations
Materials Science · Chemistry · Computer Science · #Machine Learning in Materials Science #Chemistry and Stereochemistry Studies #Computational Drug Discovery Methods
paper · pdf · doi:10.1186/1758-2946-3-5
openalex publication_date 2011/01/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/03
BACKGROUND: In our previous papers we introduced the Modular Chemical Descriptor Language (MCDL) for providing a linear representation of chemical information. A subsequent development was the MCDL Java Chemical Structure Editor which is capable of drawing chemical structures from linear representations and generating MCDL descriptors from structures. RESULTS: In this paper we present MCDL modules and accompanying software that incorporate unique representation of molecular stereochemistry based on Cahn-Ingold-Prelog and Fischer ideas in constructing stereoisomer descriptors. The paper also contains additional discussions regarding canonical representation of stereochemical isomers, and brief algorithm descriptions of the open source LINDES, Java applet, and Open Babel MCDL processing module software packages. CONCLUSIONS: Testing of the upgraded MCDL Java Chemical Structure Editor on compounds taken from several large and diverse chemical databases demonstrated satisfactory performance for storage and processing of stereochemical information in MCDL format.