Hierarchical clustering of large databases and classification of antibiotics at high noise levels (Q1662434)

Summary: A new algorithm for divisive hierarchical clustering of chemical compounds based on 2D structural fragments is suggested. The algorithm is deterministic, and given a random ordering of the input, will always give the same clustering and can process a database up to 2 million records on a standard PC. The algorithm was used for classification of 1,183 antibiotics mixed with 999,994 random chemical structures. Similarity threshold, at which best separation of active and non active compounds took place, was estimated as 0.6. 85.7\% of the antibiotics were successfully classified at this threshold with 0.4\% of inaccurate compounds. A .sdf file was created with the probe molecules for clustering of external databases.