2 papers
q-bio.BM2021
Using Molecular Embeddings in QSAR Modeling: Does it Make a Difference?
María Virginia Sabando, Ignacio Ponzoni, Evangelos E. Milios +1
With the consolidation of deep learning in drug discovery, several novel algorithms for learning molecular representations have been proposed. Despite the interest of the community…
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…