A Similarity Search Using Molecular Topological Graphs
Table 1
The average values and the hit ratio with optimized coefficients for various λ values. The coefficient1 is the parameter in (4) for the matrix and the coefficient2 is the parameter in (4) for the matrix. The hit ratio is the % of the active compounds found within the first 1% of selected compounds of the database. The average and σ are the average value and the standard deviation of the scores. *: the top-ranked compounds when diphenhydramine is the template.
