MolGluesLike compounds library

"Molecular Glue"-like small molecule commercial compounds for HTS

- Criteria for a virtual screening pool:

RemovalofPAINS,reactive,toxic,covalentwarheads § - StructuraldiversitybyBemis-Murckoscaffolds

Cellpermeabilitydescriptors:

• TPSA 20-90

• HBD 1-3

• cLogP <6

• MW <600

• RB<4

- dversarial ML classifiers for removing compounds with high probability for off-target activities (e.g. kinases, phosphatases, proteases) 

- 3D shape templates and 3D descriptors (NMI, PBF, flexibility, sphericity) selection for elliptical spheroids