D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors.
Sukanya SasmalLea El-KhouryDavid L. MobleyPublished in: J. Comput. Aided Mol. Des. (2020)
Keyphrases
- grand challenge
- rank order
- prediction accuracy
- drug design
- autonomous driving
- similarity measure
- similarity computation
- pose estimation
- ranking algorithm
- prediction model
- learning to rank
- web search
- social networks
- similarity scores
- drug discovery
- ranking functions
- euclidean distance
- learning analytics
- d objects
- human immunodeficiency virus
- wet lab