Method for rapidly approximating similarities

摘要

Methods and algorithms are presented that implement linear algebraic techniques for rapidly estimating chemical similarities for several popular measures. The methods of the present invention reflect source similarity measures for both Tanimoto calculation and rank ordering. After a precalculation step on a database, the methods of the present invention afford several orders of magnitude of speedup in database screening. The present invention also provides an asymptotic speedup for large similarity matrix construction problems, reducing the number of conventional slow similarity evaluations required from quadratic to linear scaling.