Analyzing Protein Similarity by Clustering Molecular Surface Maps.

Karsten Schatz Florian Frieß Marco Schäfer Thomas Ertl Michael Krone

Published in: VCBM (2020)

Keyphrases

similarity function
three dimensional
molecular structures
similarity measure
clustering method
drug discovery
similarity calculation
protein structure prediction
clustering algorithm
molecular dynamics
virtual screening

distance metric
protein structure alignment
k means
van der waals
surface reconstruction
similarity matrix
drug design
mass spectrometry
dissimilarity measure
d objects
distance measure

spectral clustering
molecular dynamics simulations
intra cluster
euclidean distance
protein structure
sequence analysis
high dimensional feature vectors
protein function
protein protein
pairwise
similar objects

similarity metric
amino acids
protein sequences
similarity searching
interaction networks
self organizing maps
protein folding
distance function
clustering quality
sequence alignment
high dimensional