78 citations · 90 across the 2 of their papers we have counts for
3 papers
Context-enriched molecule representations improve few-shot drug discovery
Johannes Schimunek, Philipp Seidl, Lukas Friedrich +4
A central task in computational drug discovery is to construct models from known active molecules to find further promising molecules for subsequent screening. However, typically o…
Short linear motif candidates in the cell entry system used by SARS-CoV-2 and their potential therapeutic implications
Bálint Mészáros, Hugo Sámano-Sánchez, Jesús Alvarado-Valverde +8
The primary cell surface receptor for SARS-CoV-2 is the angiotensin-converting enzyme 2 (ACE2). Recently it has been noticed that the viral Spike protein has an RGD motif, suggesti…
Interpretable Deep Learning in Drug Discovery
Kristina Preuer, Günter Klambauer, Friedrich Rippmann +2
Without any means of interpretation, neural networks that predict molecular properties and bioactivities are merely black boxes. We will unravel these black boxes and will demonstr…