3d-e-chem.github.io

3D-e-Chem NLeSC project

3D-e-Chem project of Netherlands eScience Center

http://3d-e-chem.github.io/

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3D-e-Chem NLeSC project | 3d-e-chem.github.io Reviews

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3D-e-Chem project of Netherlands eScience Center

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1 3d e chem nlesc project

2 nightly update setup

3 project homepage

4 github organization

5 news

6 team

7 repositories

8 publications

9 data sets

10 dissemination

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3d e chem nlesc project,nightly update setup,project homepage,github organization,news,team,repositories,publications,data sets,dissemination,as update site,vu medicinal chemistry,cmbi radboud university,netherlands escience center,gpcr consortium,gpcrdb

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3D-e-Chem NLeSC project | 3d-e-chem.github.io Reviews

https://3d-e-chem.github.io

3D-e-Chem project of Netherlands eScience Center

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3d-e-chem.github.io

1

Virtual Reality release of KLIFS

http://3d-e-chem.github.io/2016/11/16/update.html

On change update setup. Virtual Reality release of KLIFS. Nov 16, 2016. A new version (v2.2) of the KLIFS. Database was released with new features, updates, and fixes. A major new feature is the public release of the virtual reality viewer embedded within KLIFS that can be used with any smartphone in combination with a Google cardboard. 10-15). See our video demonstration on YouTube. Or try it out yourself by visiting http:/ klifs.vu-compmedchem.nl. On change update setup.

2

On change update setup

http://3d-e-chem.github.io/BUILD_ON_CHANGE.html

On change update setup. On change update setup. On change update setup. Inspiration for the website is http:/ twitter.github.io/ or http:/ hadley.github.io/. Problem with those websites is they use the Github API anonymously. Which is limited to 60 requests an hour. A solution to this is to perform builds when a repo of the Github organization changes. Note: Below was never completly tested. TODO try zapier instead of ifttt. Use Github webhooks in repositories to trigger when something changes. Select th...

3

3D-e-Chem NLeSC project

http://3d-e-chem.github.io/news.html

On change update setup. Jan 27, 2017. Application note JCIM: 3D-e-Chem-VM: Structural cheminformatics research infrastructure in a freely available Virtual Machine. Nov 16, 2016. Virtual Reality release of KLIFS. Nov 8, 2016. 12th German Conference on Chemoinformatics. Nov 6, 2016. Marton Vass wins poster prize at 4th Annual Shanghai iHuman Forum Human GPCR Forum Shanghai. Nov 3, 2016. Structural cheminformatics workshop for GPCR Consortium. Oct 17, 2016. Sep 1, 2016. Aug 1, 2016. Jul 25, 2016.

4

kripodb

http://3d-e-chem.github.io/kripodb

The KRIPO (Key Representation of Interaction in POckets) method for quantifying the similarities of binding site subpockets is based on fuzzy 3-point pharmacophore fingerprints38. This approach provides a useful method for comparing both whole binding sites and binding site subregions, and is valuable in predicting bioisosteres based only on the 3D properties of the protein. Comparisons can be made across protein families, leading to a higher number of diverse results. Fragment, part of the ligand. KRIPO...

5

3D-e-Chem-VM

http://3d-e-chem.github.io/3D-e-Chem-VM

3D-e-chem VM is freely available Virtual Machine (VM) encompassing tools, databases and workflows, including new resources developed for ligand binding site comparisons and GPCR research. The VM contains a fully functional cheminformatics infrastructure consisting of a chemistry enabled relational database system ( PostgreSQL. With a data analytics workflow tool ( KNIME. And additional cheminformatics capabilities. Application Note in Journal of Chemical Information and Modeling (Jan 2017).

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esciencecenter.nl

Netherlands eScience Center

https://www.esciencecenter.nl/project/3d-e-chem

Stay up to date. Improving clinical efficacy of drug molecules. Efficient exploitation of the massive amount of modern-day life science data. Dr Chris de Graaf. Efficient exploitation of the massive amount of modern-day life science data. Dr Chris de Graaf. Stefan is specialized in software development for life science projects. Life sciences and ehealth. Managing and exploiting growing data resources in chemical design. Life sciences and ehealth. Computational Chemistry Made Easy. Stay up to date.

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3D-e-Chem NLeSC project

On change update setup. This project will develop technologies to improve the integration of ligand and protein data for structure-based prediction of protein-ligand selectivity and polypharmacology. The project will use KNIME Analytics Platform. To integrate the different technologies and datasets. To install 3D-e-Chem KNIME plugins use https:/ 3d-e-chem.github.io/updates. 3D-e-Chem partners and collaborators:. Nov 16, 2016. Virtual Reality release of KLIFS. GPCRDB nodes for KNIME. SyGMa is a python lib...

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