Virtual screening (VS) has been a tool to identify primary hits, to study structure-activity relationship, and to tweak the structures using scaffold hopping, – to name a few. VS enables screening of large compound collections without actually having them on the shelf.
High quality of compounds for virtual screening is as important as for the ‘wet lab’ experiments. Therefore, we created a Chemspace Virtual Screening set by selecting blending compounds with favorable physicochemical profiles and high QED with known bioactives from ChEMBL and their analogs.
Chemspace Virtual Screening set:
1) High-QED compounds – compounds with Quantitative Estimation of Druglikeness of 0.9 and higher;
2) ChEMBL actives – compounds that are full analogs to active compounds from ChEMBL;
3) ChEMBL analogs – compounds that have high similarity to actives from ChEMBL.