title: A cluster-aware graphical user interface for a virtual ligand screening tool.
abstract: In this paper, we describe the design and implementation of a Graphical User Interface (GUI) for Cassandra, a computer application for Virtual Ligand Screening (VLS). The GUI was designed using Trolltech QT4 and Perl, and serves the purpose of making the execution of Cassandra more user-friendly. Through this GUI, users can manage multiple concurrent, interactive data paths both on a single machine and on a High Performance Computing Cluster (HPCC). The GUI successfully decreased the complexity and steep learning curve of using Cassandra, and the average time to execute a VLS project. As result, we reduced the time necessary to train new users, increased the number of users, increased the overall efficiency of Cassandra, and optimized data handling and analysis.
authors.affiliation: Bioinformatics and Computational Biology group at the California State Polytechnic University, Pomona 91768, USA. zhramjan@csupomona.edu
authors.forename: Zachary H
authors.initials: ZH
authors.lastname: Ramjan
authors.forename: Amar
authors.initials: A
authors.lastname: Raheja
authors.forename: Wely B
authors.initials: WB
authors.lastname: Floriano
mesh_terms: D000465:Algorithms; D016000:Cluster Analysis; D019295:Computational Biology / Q000379:methods*; D003196:Computer Graphics; D003201:Computers; D008024:Ligands; D010363:Pattern Recognition, Automated / Q000379:methods*; D011381:Programming Languages; D015203:Reproducibility of Results; D012984:Software; D014584:User-Computer Interface
chemical_list: D008024:Ligands