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Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors.

Vladimir P. BerishviliValentin O. PerkinAndrew E. VoronkovEugene V. RadchenkoRiyaz SyedVenkata Ramana Reddy ChittireddyViness PillayPradeep KumarYahya E. ChoonaraAhmed KamalVladimir A. Palyulin
Published in: J. Chem. Inf. Model. (2019)
Keyphrases
  • neural network
  • molecular dynamics
  • data analysis
  • active learning
  • scientific data
  • limited resources