MISATO: machine learning dataset of protein-ligand complexes for structure-based drug discovery.
Till SiebenmorgenFilipe MenezesSabrina BenassouErinc MerdivanKieran DidiAndré Santos Dias MourãoRadoslaw KitelPietro LiòStefan KesselheimMarie PiraudFabian J. TheisMichael SattlerGrzegorz M. PopowiczPublished in: Nat. Comput. Sci. (2024)
Keyphrases
- drug discovery
- virtual screening
- machine learning
- drug design
- chemical compounds
- data mining
- early stage
- scientific data
- pharmaceutical industry
- subcellular localization
- mass spectrometry
- systems biology
- biological systems
- similarity searching
- high throughput
- knowledge discovery
- decision trees
- binding sites
- data mining tools
- discovery process
- machine learning methods