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From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library
- Source :
- Journal of Biotechnology. 261:207-214
- Publication Year :
- 2017
- Publisher :
- Elsevier BV, 2017.
-
Abstract
- Nowadays, computational approaches are an integral part of life science research. Problems related to interpretation of experimental results, data analysis, or visualization tasks highly benefit from the achievements of the digital era. Simulation methods facilitate predictions of physicochemical properties and can assist in understanding macromolecular phenomena. Here, we will give an overview of the methods developed in our group that aim at supporting researchers from all life science areas. Based on state-of-the-art approaches from structural bioinformatics and cheminformatics, we provide software covering a wide range of research questions. Our all-in-one web service platform ProteinsPlus ( http://proteins.plus ) offers solutions for pocket and druggability prediction, hydrogen placement, structure quality assessment, ensemble generation, protein–protein interaction classification, and 2D-interaction visualization. Additionally, we provide a software package that contains tools targeting cheminformatics problems like file format conversion, molecule data set processing, SMARTS editing, fragment space enumeration, and ligand-based virtual screening. Furthermore, it also includes structural bioinformatics solutions for inverse screening, binding site alignment, and searching interaction patterns across structure libraries. The software package is available at http://software.zbh.uni-hamburg.de .
- Subjects :
- 0301 basic medicine
Computer science
Druggability
Bioengineering
Bioinformatics
computer.software_genre
Applied Microbiology and Biotechnology
03 medical and health sciences
Structural bioinformatics
Software
Databases, Protein
Internet
Virtual screening
business.industry
Computational Biology
General Medicine
File format
Visualization
030104 developmental biology
Cheminformatics
Web service
Software engineering
business
computer
Biotechnology
Subjects
Details
- ISSN :
- 01681656
- Volume :
- 261
- Database :
- OpenAIRE
- Journal :
- Journal of Biotechnology
- Accession number :
- edsair.doi.dedup.....43ceca8768fa56a5eedc3ce9d9c75057