Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers.
Agastya P. BhatiShunzhou WanDario AlfèAustin R. ClydeMathis BodeLi TanMikhail TitovAndré MerzkyMatteo TurilliShantenu JhaRoger R. HighfieldWalter RocchiaNicola ScafuriSauro SucciDieter KranzlmüllerGerald MathiasDavid WiflingYann DononAlberto Di MeglioSofia VallecorsaHeng MaAnda TrifanArvind RamanathanTom BrettinAlexander PartinFangfang XiaXiaotan DuanRick StevensPeter V. CoveneyPublished in: CoRR (2021)
Keyphrases
- drug discovery
- machine learning
- chemical compounds
- virtual screening
- drug design
- pharmaceutical industry
- data mining
- early stage
- systems biology
- biological systems
- high speed
- real time
- computational biology
- discovery process
- data analysis
- knowledge discovery
- machine learning methods
- scientific data
- statistical methods
- data mining algorithms
- statistical analysis
- decision trees
- real world