Towards accurate high-throughput ligand affinity prediction by exploiting structural ensembles, docking metrics and ligand similarity.
Melanie SchneiderJean-Luc PonsWilliam BourguetGilles LabessePublished in: Bioinform. (2020)
Keyphrases
- high throughput
- genome wide
- microarray
- systems biology
- biological data
- prediction accuracy
- virtual screening
- protein protein
- drug design
- protein protein interactions
- genomic data
- data acquisition
- similarity measure
- mass spectrometry data
- low latency
- dna sequencing
- proteomic data
- mass spectrometry
- biological knowledge
- ensemble methods
- semantic similarity
- low cost
- decision trees
- data sets
- real time