Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects.
Christina E. M. SchindlerHannah BaumannAndreas BlumDietrich BöseHans-Peter BuchstallerLars BurgdorfDaniel CappelEugene CheklerPaul CzodrowskiDieter DorschMerveille K. I. EguidaBruce FollowsThomas FuchßUlrich GrädlerJakub GuneraTheresa JohnsonCatherine Jorand LebrunSrinivasa KarraMarkus KleinTim KnehansLisa KoetznerMireille KrierMatthias LeiendeckerBirgitta LeuthnerLiwei LiIgor MochalkinDjordje MusilConstantin NeaguFriedrich RippmannKai SchiemannRobert SchulzThomas SteinbrecherEva-Maria TanzerAndrea Unzue LopezAriele Viacava FollisAnsgar WegenerDaniel KuhnPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- drug discovery
- free energy
- belief propagation
- virtual screening
- upper bound
- pharmaceutical industry
- fixed point
- approximate inference
- systems biology
- competitive learning
- early stage
- posterior distribution
- scientific data
- markov random field
- graphical models
- message passing
- data mining
- information extraction
- lower bound