Arielle Isaacson, Julianna Coleman, King Fok, Dorothy W Tolchin
Creating an anti-ableist learning environment: Development of a novel disability-related microaggressions session for medical and dental students and mixed methods analysis of impact on learning and empowerment
Disability and health journal
identification novel chemotypes biological activity similar known active molecule important challenge drug discovery called scaffold hopping small medium largestep scaffold hopping efforts may lead increasing degrees chemical structure novelty respect parent compound present paper focus problem largestep scaffold hopping assembled high quality well characterized dataset scaffold hopping examples comprising pairs active molecules including variety protein targets dataset used build benchmark corresponding setting reallife applications one active molecule known second active searched among set decoys chosen way avoid statistical bias allowed us evaluate performance computational methods solving largestep scaffold hopping problems particular assessed difficult problems particularly classical 2d 3d ligandbased methods also showed machinelearning chemogenomic algorithm outperforms classical methods provided useful hints future improvements