9 citations · 9 across the 2 of their papers we have counts for
2 papers
q-bio.QM2022★ 9 cited
sMolBoxes: Dataflow Model for Molecular Dynamics Exploration
Pavol Ulbrich, Manuela Waldner, Katarína Furmanová +4
We present sMolBoxes, a dataflow representation for the exploration and analysis of long molecular dynamics (MD) simulations. When MD simulations reach millions of snapshots, a fra…
cs.GR2020
ChemVA: Interactive Visual Analysis of Chemical Compound Similarity in Virtual Screening
María Virginia Sabando, Pavol Ulbrich, Matías Selzer +6
In the modern drug discovery process, medicinal chemists deal with the complexity of analysis of large ensembles of candidate molecules. Computational tools, such as dimensionality…