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Identification of novel DHODH inhibitors

This study applied an efficient virtual screening strategy integrating molecular docking with MM-GBSA rescoring to identify diverse human dihydroorotate dehydrogenase (hDHODH) inhibitors.

SHAFTS
SHAFTS (SHApe-FeaTure Similarity) is a program for 3D molecular similarity calculation and ligand-based virtual screening. SHAFTS adopts hybrid similarity metric combined with molecular shape and colored (labeled) chemistry groups annotated by pharmacophore features for 3D similarity calculation and ranking, which is designed to integrate the strength of pharmacophore matching and volumetric overlay approaches. A feature triplet hashing method is used for fast molecular alignment poses enumeration, and the optimal superposition between the target and the query molecules can be prioritized by calculating corresponding “hybrid similarities”. SHAFTS is suitable for large-scale virtual screening with single or multiple bioactive compounds as the query “templates” regardless of whether corresponding experimentally determined conformations are available. Two public test sets (DUD and Jain’s sets) including active and decoy molecules from a panel of useful drug targets were adopted to evaluate the virtual screening performance. SHAFTS outperformed several other widely used virtual screening methods in terms of enrichment of known active compounds as well as novel chemotypes, thereby indicating its robustness in hit compounds identification and potential of scaffold hopping in virtual screening.

Drug@Home
Start 2013
End ?
Status beta
Admin Molecule
Institution University of Science and Technology
Country China
Area Biology
Apps
Win SHAFTS 258.52
Linux
Mac
64bit
PS3
ATI
CUDA
Intel
Android
RPi
NCI
System-Specs
VRAM SP DP
RAM 4,5MB
Runtime 4s - 15min
HDD 1,5MB
Traffic dl/ul kb / kb
Deadline 7 days
Checkpoints