Generating a Rule of 7 Profile

news · 10 years ago
by Chris Swain (Macs in Chemistry)
Calculator Plugins (logP logD pKa etc...)
I regularly have to profile collections of compounds, these may be from commercial suppliers or could be a virtual library created for a MedChem project. Whilst many people have there own ideas of what are the most important physicochemical properties the seven generated by this script seem to cover almost all requests. It uses cxcalc from ChemAxon to generate the data and Aabel from Gigawiz to plot the results. The eagle-eyed amoung you will have noticed that cxcalc is actually used to calculate a number of other properties, including the most acidic and basic pka, but these are not plotted. They just give you a flavour of the number of different properties that can be calculated. By editing the part of the script refering to Aabel you can pick and choose what to display, but be careful to note some are continuous properties like polar surface area (psa), whilst others are catagorical such as count of hydrogen bond donors (HBD) and use different plots. I've used this script to profile a library of 500,000 compounds, the only issue is that you might have to edit the axis display to avoid overlap of text. Read the whole post on Macs in Chemistry