SEABED: Small molEcule activity scanner weB servicE baseD

Carlos Fenollosa; Marcel Otón; Pau Andrio; Jorge Cortés; Modesto Orozco; J Ramon Goñi

doi:10.1093/bioinformatics/btu709

SEABED: Small molEcule activity scanner weB servicE baseD

Bioinformatics. 2015 Mar 1;31(5):773-5. doi: 10.1093/bioinformatics/btu709. Epub 2014 Oct 27.

Authors

Carlos Fenollosa¹, Marcel Otón¹, Pau Andrio², Jorge Cortés¹, Modesto Orozco³, J Ramon Goñi¹

Affiliations

¹ Department of Life Sciences, Barcelona Supercomputing Center, Barcelona 08034, Spain, Joint BSC-CRG-IRB Program in Computational Biology, Barcelona, Spain, Computational Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08034, Spain, Institute for Research in Biomedicine (IRB Barcelona), Barcelona 08028, Spain, Department of Biochemistry and Molecular Biology, Biology Faculty, University of Barcelona, Barcelona 08028, Spain and Structural Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08028, Spain Department of Life Sciences, Barcelona Supercomputing Center, Barcelona 08034, Spain, Joint BSC-CRG-IRB Program in Computational Biology, Barcelona, Spain, Computational Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08034, Spain, Institute for Research in Biomedicine (IRB Barcelona), Barcelona 08028, Spain, Department of Biochemistry and Molecular Biology, Biology Faculty, University of Barcelona, Barcelona 08028, Spain and Structural Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08028, Spain.
² Department of Life Sciences, Barcelona Supercomputing Center, Barcelona 08034, Spain, Joint BSC-CRG-IRB Program in Computational Biology, Barcelona, Spain, Computational Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08034, Spain, Institute for Research in Biomedicine (IRB Barcelona), Barcelona 08028, Spain, Department of Biochemistry and Molecular Biology, Biology Faculty, University of Barcelona, Barcelona 08028, Spain and Structural Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08028, Spain Department of Life Sciences, Barcelona Supercomputing Center, Barcelona 08034, Spain, Joint BSC-CRG-IRB Program in Computational Biology, Barcelona, Spain, Computational Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08034, Spain, Institute for Research in Biomedicine (IRB Barcelona), Barcelona 08028, Spain, Department of Biochemistry and Molecular Biology, Biology Faculty, University of Barcelona, Barcelona 08028, Spain and Structural Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08028, Spain Department of Life Sciences, Barcelona Supercomputing Center, Barcelona 08034, Spain, Joint BSC-CRG-IRB Program in Computational Biology, Barcelona, Spain, Computational Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08034, Spain, Institute for Research in Biomedicine (IRB Barcelona), Barcelona 08028, Spain, Department of Biochemistry and Molecular Biology, Biology Faculty, University of Barcelona, Barcelona 08028, Spain and Structural Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08028, Spain.
³ Department of Life Sciences, Barcelona Supercomputing Center, Barcelona 08034, Spain, Joint BSC-CRG-IRB Program in Computational Biology, Barcelona, Spain, Computational Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08034, Spain, Institute for Research in Biomedicine (IRB Barcelona), Barcelona 08028, Spain, Department of Biochemistry and Molecular Biology, Biology Faculty, University of Barcelona, Barcelona 08028, Spain and Structural Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08028, Spain Department of Life Sciences, Barcelona Supercomputing Center, Barcelona 08034, Spain, Joint BSC-CRG-IRB Program in Computational Biology, Barcelona, Spain, Computational Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08034, Spain, Institute for Research in Biomedicine (IRB Barcelona), Barcelona 08028, Spain, Department of Biochemistry and Molecular Biology, Biology Faculty, University of Barcelona, Barcelona 08028, Spain and Structural Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08028, Spain Department of Life Sciences, Barcelona Supercomputing Center, Barcelona 08034, Spain, Joint BSC-CRG-IRB Program in Computational Biology, Barcelona, Spain, Computational Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08034, Spain, Institute for Research in Biomedicine (IRB Barcelona), Barcelona 08028, Spain, Department of Biochemistry and Molecular Biology, Biology Faculty, University of Barcelona, Barcelona 08028, Spain and Structural Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08028, Spain Department of Life Sciences, Barcelona Supercomputing Center, Barcelona 08034, Spain, Joint BSC-CRG-IRB Program in Computational Biology, Barcelona, Spain, Computational Bioinformatics Node, National Institute of Bioinformatics, Barcelona 08034, Spain, Institute for Research in Biomedicine (IRB Barcelona), Barcelona 08028, Spain, Department of Biochemistry and Molec

Abstract

Motivation: The SEABED web server integrates a variety of docking and QSAR techniques in a user-friendly environment. SEABED goes beyond the basic docking and QSAR web tools and implements extended functionalities like receptor preparation, library editing, flexible ensemble docking, hybrid docking/QSAR experiments or virtual screening on protein mutants. SEABED is not a monolithic workflow tool but Software as a Service platform.

Availability and implementation: SEABED is a free web server available at http://www.bsc.es/SEABED.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Databases, Factual
Drug Design*
Drug Discovery / methods*
Humans
Molecular Docking Simulation / methods*
Mutation / genetics
Peptide Library
Protein Structure, Tertiary
Proteins / chemistry
Proteins / genetics
Proteins / metabolism*
Quantitative Structure-Activity Relationship*
Small Molecule Libraries / chemistry
Small Molecule Libraries / pharmacology*
Software*
Workflow

Substances

Peptide Library
Proteins
Small Molecule Libraries