Common Feature Pharmacophore Model Construction Using Discovery Studio 2020

This article outlines the process of constructing a common feature pharmacophore model using Discovery Studio 2020. The model was built by identifying pharmacophore characteristic elements and their spatial arrangement in active molecules.

The process began with the selection of pharmacophore feature elements using the DS/Feature mapping module. Subsequently, the DS/Common Feature Pharmacophore Generation module was employed to construct the pharmacophore model. During model construction, specific parameters were set. The Conformation Generation parameter group was set to 'BEST', with a maximum conformation of 200 and an energy threshold of 10. Other parameters were left at their default settings. In the Feature parameter group, the mapping features from the compounds in the Feature Mapping module were used as input features for generating the pharmacophore model.

The HipHop method was validated using the Validation module. This involved inputting active and inactive molecules from the prepared test set, while other parameters were set to their defaults.