ChemmineR: a compound mining framework for R
| Autor: | Li-Chang Cheng, Anna Charisi, Thomas Girke, Yiqun Cao, Tao Jiang |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2008 |
| Předmět: |
Statistics and Probability
Databases Factual Bioinformatics Computer science Information Storage and Retrieval Genomics computer.software_genre Biochemistry Mathematical Sciences Databases Software Biopolymers Information and Computing Sciences Cluster analysis Molecular Biology Factual Flexibility (engineering) business.industry Drug discovery Biological Sciences Small molecule Structural Bioinformatics Computer Science Applications Visualization Computational Mathematics Range (mathematics) Statistical classification Applications Note Computational Theory and Mathematics Database Management Systems Programming Languages Data mining business computer Algorithms |
| Zdroj: | Bioinformatics Bioinformatics (Oxford, England), vol 24, iss 15 |
| ISSN: | 1460-2059 1367-4803 |
| Popis: | Motivation: Software applications for structural similarity searching and clustering of small molecules play an important role in drug discovery and chemical genomics. Here, we present the first open-source compound mining framework for the popularstatistical programming environment R. The integration with a powerful statistical environment maximizes the flexibility, expandability and programmability of the provided analysis functions. Results: We discuss the algorithms and compound mining utilities provided by the R package ChemmineR. It contains functions for structural similarity searching, clustering of compound libraries with a wide spectrum of classification algorithms and various utilities for managing complex compound data. It also offers a wide range of visualization functions for compound clusters and chemical structures. The package is well integrated with the online ChemMine environment and allows bidirectional communications between the two services. Availability: ChemmineR is freely available as an R package from the ChemMine project site: http://bioweb.ucr.edu/ChemMineV2/chemminer Contact: thomas.girke@ucr.edu |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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