Synthon-based ligand discovery in virtual libraries of over 11 billion compounds
Arman A. Sadybekov, Anastasiia Sadybekov, Yongfeng Liu, Christos Iliopoulos‐Tsoutsouvas, Xi‐Ping Huang, Julie E. Pickett, Blake Houser, Nilkanth Patel, Ngan K. Tran, Fei Tong, Nikolai Zvonok, Manish K. Jain, Olena Savych, Dmytro S. Radchenko, Spyros P. Nikas, Nicos A. Petasis, Yurii S. Moroz, Bryan L. Roth, Alexandros Makriyannis, Vsevolod Katritch
Topics & Concepts
Virtual screeningChemical spaceDrug discoverySynthonComputer scienceChemical libraryCombinatorial chemistryLigand efficiencyScalabilityChemistryComputational biologyDocking (animal)Small moleculeLigand (biochemistry)StereochemistryBiologyDatabaseBiochemistryMedicineNursingReceptorComputational Drug Discovery MethodsMachine Learning in Materials ScienceChemical Synthesis and Analysis