2 papers
math.DG2023
Riemannian Geometry and Molecular Similarity II: Kähler Quantization
Daniel J. Cole, Stuart J. Hall, Thomas Murphy +1
Shape-similarity between molecules is a tool used by chemists for virtual screening, with the goal of reducing the cost and duration of drug discovery campaigns. This paper reports…
q-bio.QM2022
Riemannian Geometry and Molecular Surfaces I: Spectrum of the Laplacian
Daniel J. Cole, Stuart J. Hall, Rachael Pirie
Ligand-based virtual screening aims to reduce the cost and duration of drug discovery campaigns. Shape similarity can be used to screen large databases, with the goal of predicting…