Rcpi: R/Bioconductor package to generate various descriptors of proteins, compounds and their interactions

• Published in: Bioinformatics (Oxford, England) England), 2015-01, Vol.31 (2), p.279-281
• Main Authors: Cao, Dong-Sheng, Xiao, Nan, Xu, Qing-Song, Chen, Alex F
• Format: Article
• Language: English
• Subjects: Computational Biology - methods; Databases, Pharmaceutical; Drug Discovery; Drugs, Investigational - chemistry; Drugs, Investigational - metabolism; Humans; Protein Binding; Proteins - chemistry; Proteins - metabolism; Software
• ISSN: 1367-4803; 1367-4811
• DOI: 10.1093/bioinformatics/btu624

In chemoinformatics and bioinformatics fields, one of the main computational challenges in various predictive modeling is to find a suitable way to effectively represent the molecules under investigation, such as small molecules, proteins and even complex interactions. To solve this problem, we developed a freely available R/Bioconductor package, called Compound-Protein Interaction with R (Rcpi), for complex molecular representation from drugs, proteins and more complex interactions, including protein-protein and compound-protein interactions. Rcpi could calculate a large number of structural and physicochemical features of proteins and peptides from amino acid sequences, molecular descriptors of small molecules from their topology and protein-protein interaction and compound-protein interaction descriptors. In addition to main functionalities, Rcpi could also provide a number of useful auxiliary utilities to facilitate the user's need. With the descriptors calculated by this package, the users could conveniently apply various statistical machine learning methods in R to solve various biological and drug research questions in computational biology and drug discovery. Rcpi is freely available from the Bioconductor site (http://bioconductor.org/packages/release/bioc/html/Rcpi.html).