LIGATE - LIgand Generator and portable drug discovery platform AT Exascale.
Gianluca PalermoGianmarco AccordiDavide GadioliYuedong ZhangEmanuele VitaliBruno GuindaniDanilo ArdagnaCristina SilvanoAndrea Rosario BeccariDomenico BonanniCarmine TalaricoFilippo LunghiniAkash Deep BiswasJan MartinovicMartin GolasowskiPaulo SilvaAda BöhmJakub BeránekJan KrenekBranislav JansikPeter ThomanPhilip SalzmannThomas FahringerTorsten SchwedeLeila Tamara AlexanderGerardo TaurielloJanani DurairajBiagio CosenzaLuigi CrisciAndrew EmersonFederico FicarelliEric LindahlSebastian WingbermühleDaniele GregoriSilvano ColettiEmanuele SanaPhilipp GschwandtnerPublished in: CF (Companion) (2024)
Keyphrases
- drug discovery
- virtual screening
- drug design
- high performance computing
- chemical compounds
- early stage
- scientific data
- pharmaceutical industry
- systems biology
- biological systems
- data mining tools
- real time
- discovery process
- computational methods
- similarity searching
- similarity search
- data processing
- data management
- real world