ChemCom: A Software Program for Searching and Comparing Chemical Libraries
| Autor: | Sirus Saeedipour, David Tai, Jianwen Fang |
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| Rok vydání: | 2015 |
| Předmět: |
Time Factors
Speedup Comparator Java Computer science General Chemical Engineering Library and Information Sciences computer.software_genre Small Molecule Libraries User-Computer Interface Software Drug Discovery Computer Graphics Data Mining Graphical user interface computer.programming_language business.industry Competitive algorithm Process (computing) General Chemistry Computer Science Applications Tree (data structure) Data mining business computer Algorithms |
| Zdroj: | Journal of Chemical Information and Modeling. 55:1292-1296 |
| ISSN: | 1549-960X 1549-9596 |
| DOI: | 10.1021/ci500713s |
| Popis: | An efficient chemical comparator, a computer application facilitating searching and comparing chemical libraries, is useful in drug discovery and other relevant areas. The need for an efficient and user-friendly chemical comparator prompted us to develop ChemCom (Chemical Comparator) based on Java Web Start (JavaWS) technology. ChemCom provides a user-friendly graphical interface to a number of fast algorithms including a novel algorithm termed UnionBit Tree Algorithm. It utilizes an intuitive stepwise mechanism for selecting chemical comparison parameters before starting the comparison process. UnionBit has shown approximately an 165% speedup on average compared to its closest competitive algorithm implemented in ChemCom over real data. It is approximately 11 times faster than the Open Babel FastSearch algorithm in our tests. ChemCom can be accessed free-of-charge via a user-friendly website at http://bioinformatics.org/chemcom/. |
| Databáze: | OpenAIRE |
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