Whilst much computational work is undertaken to support, library design, virtual screening, hit selection and affinity optimisation the reality is that the most challenging issues
Category: Science Apps
Finding scientific applications has always been a little hit and miss since there is no “science” category on the iTunes store. To help out I’ve created a database listing applications that I knew about

At the recent WWDC 2006 there was a discussion about the need for a simple 2D plotting tool, David Adalsteinsson the author of the scientific
A recent publication described CypReact: A Software Tool for in Silico Reactant Prediction for Human Cytochrome P450 Enzymes DOI. There are a number of tools that

Workflow tools have become increasingly popular Pipeline Pilot, Knime and Taverna and perhaps the best known. Most are desktop client based but some have a web page that allow users
I first became aware of ChemDoodle several years ago when it was developed as an inexpensive chemical drawing package, over the years it has been refined and
ChemDraw is a very established chemical drawing package that probably sets the standard for publication quality chemical drawing. However, on the Mac platform in particular I
If you are a regular user of ChemDraw you may be aware of the keyboard shortcuts that enable to quickly enter chemical structures.In fact there
Just came across this project, MZmine is an open-source project delivering a graphical, interactive software for mass-spectrometry data processing. Available on GitHub https://github.com/mzmine
StarDrop 7.4. This latest release contains several new features. https://optibrium.com/downloads/StarDrop%207.4%20Quick%20Start%20Guide.pdf Core Application: * Added the ability to colour StarDrop data sets based on property values

ChemDoodle 3.0 from iChemLabs is the latest update of a chemical drawing package that also provides for support for many other types of chemical data such