title: Developing science gateways for drug discovery in a grid environment.
abstract: BACKGROUND
  Methods for in silico screening of large databases of molecules increasingly complement and replace experimental techniques to discover novel compounds to combat diseases. As these techniques become more complex and computationally costly we are faced with an increasing problem to provide the research community of life sciences with a convenient tool for high-throughput virtual screening on distributed computing resources.
  
  
  RESULTS
  To this end, we recently integrated the biophysics-based drug-screening program FlexScreen into a service, applicable for large-scale parallel screening and reusable in the context of scientific workflows.
  
  
  CONCLUSIONS
  Our implementation is based on Pipeline Pilot and Simple Object Access Protocol and provides an easy-to-use graphical user interface to construct complex workflows, which can be executed on distributed computing resources, thus accelerating the throughput by several orders of magnitude.
authors.affiliation: Bioinformatics and High Performance Computing Research Group (BIO-HPC), Computer Engineering Department, Universidad Catolica San Antonio de Murcia (UCAM), Murcia, Spain.
authors.forename: Horacio
authors.initials: H
authors.lastname: Pérez-Sánchez
authors.affiliation: Department of Statistics, Faculty of Mathematics and Computer Sciences, Allameh Tabataba'i University, Tehran, Iran.
authors.forename: Vahid
authors.initials: V
authors.lastname: Rezaei
authors.affiliation: Faculty of Computer Systems and Software Engineering, University Malaysia Pahang, Pekan, Malaysia.
authors.forename: Vitaliy
authors.initials: V
authors.lastname: Mezhuyev
authors.affiliation: Shenzhen Institutes of Advanced Technologies, Chinese Academy of Sciences, Shenzhen, P.R.China.
authors.forename: Duhu
authors.initials: D
authors.lastname: Man
authors.affiliation: Bioinformatics and High Performance Computing Research Group (BIO-HPC), Computer Engineering Department, Universidad Catolica San Antonio de Murcia (UCAM), Murcia, Spain.
authors.forename: Jorge
authors.initials: J
authors.lastname: Peña-García
authors.affiliation: Bioinformatics and High Performance Computing Research Group (BIO-HPC), Computer Engineering Department, Universidad Catolica San Antonio de Murcia (UCAM), Murcia, Spain.
authors.forename: Helena
authors.initials: H
authors.lastname: den-Haan
authors.affiliation: Center for Research Computing, University of Notre Dame, Notre Dame, IN USA.
authors.forename: Sandra
authors.initials: S
authors.lastname: Gesing
keywords: Drug discovery; FlexScreen; High performance computing; Science gateways; Virtual screening