Pharmacophore Modelling in SCHRODINGER

The module which can be used for pharmacophoie generation in this suite is Phase [53], Any number of ligands with their activity value (half maximal inhibitoiy concentration, ICj ) can be used for the generation of common pharmacophore, but always a set of compounds that are studied under similar experimental results will provide good results. For example, we have chosen few compounds which are known inhibitors of dihydroorotate dehydrogenase enzyme in Plasmodium falciparum [54]. This set of compoimds contains active and inactive compoimds (based on the ICjo values). Draw the molecules either in maestro workspace or in any tool like ChemSketch [55] or ChemDraw [56] and save them in. mol format. Now import these molecules into the project table (Fig. 4.56). 

When we import the stractures into the project table, they can be visttalized in the workspace. In the project table, choose and add the biological activity (ICjq) values of the molecules obtained from the literatrrre. Usually for the pttrpose of easy calculatiorrs, we convert the micromolar values into molar using formttla through the project table calculator (Fig. 4.57). 

Import Beport 2DVievAr Pbt Sort FindjKeplace Colqj Valculdtory Cokm Tree Sho  

Enlji 10 total, IG shown, ID selected, Induded Groups 1 total, t selected 

Go to main menu Applications — Phase — Develop common pharmacophore hypotheses. 

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