The latest update has gone live- nothing to do, your browser should automatically pull the latest version. An advantage of MCPairs Online is the joy of web based applications, no software to install or perform updates.

So what has changed in V1.12?

MCPairs v1.12 Online ReleasedWe have greatly expanded the number of file types (including SDF) that can be opened in MCPairs. Just about all of the modules accept a file by simply dragging and dropping into the input area of the web page. The first time you have a go just move steadily until you find the sweet spot. The screenshot below shows a drag and drop in moment with MyPairs area – this probably has the smallest area to drop of the modules. Our aim in expanding the file type is a big step towards ending the days of ‘data wrangling’. This is where you have to change the output file of one application and change it to work in another. One of the gotchas of the wrangling is “de-duplication”. Several of the modules will “just do it” but it will be worth you know how it is doing it. For some of big clients we are arranging some online meetings to walk through the new stuff and explain de-duplication techniques. In addition, we will be organising some ‘What’s New’ webinars.

What else is new in V1.12?

Since we started MedChemica, about 14 years ago, we have added a new module to MCPairs Online at about 1 per year. There are differences and many of you good users have pointed out some of the difference in module interface design and layout. We have steadily changing and increasing the consistency between the tools. Of course, not too fast or big a change so you can’t find what you want. The screen shot below probably one of the bigger changes; we moved the highlight tool out of the Sub-Structure Lock lightbox (now deprecated). This make is super simple to select the part of the molecule you want RuleDesign® to change. Just click the blue highlight button and click away on the atoms you want. This makes RuleDesign® and CoreDesign® the same.

The layout of SpotDesign®has changed to look more like the other Design platforms. Enter a starting molecular on the right (or get it from an SDF file by dragging and dropping and picking the compound – saves drawing!) – click the arrows in the middle to copy the structure across to the right hand molecule. Now draw your new molecule design or idea. The screen shot show we did something simple – just changed a Fluoro to Chloro. Select the data set you wish to explore is middle bottom-ish and press Submit. Looking at the results is the same as before.
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