Skip to main content
Figure 1 | BioData Mining

Figure 1

From: Optimization and visualization of the edge weights in optimal assignment methods for virtual screening

Figure 1

Optimal assignment with equal and optimized edge weights. Exemplary optimal assignment of two molecules of the COX2 dataset. The atom assignments are based on pairwise‐atom similarity calculations of the OA with equal edge weights (a) and with optimized edge weights (b). Green optimal assignment edges represent a high (weighted) atom similarity whereas red edges indicate a low (weighted) atom similarity.

Back to article page