High-Throughput Screen Clustering Algorithm HTSCA

High-Throughput Screen Clustering Algorithm (HTSCA) 

The ring hashcodes used to create the clusters have been described previously [37]. Briefly, each hashcode consists of a seven-letter string and is derived from atom pair 

A compound is flagged as either active or inactive on the basis of the activity threshold determined as in Section 6.2.2. The probability that the observed number of actives x occurs in a cluster of size n given a background hit rate p (expressed as a fraction) is determined by the binomial probability mass function [38], shown as follows  

By extension, the probability that a given number of actives or fewer should occur in a given distribution is described by the cumulative binomial distribution function, calculated as 

This value ranges from 0 to 1. The probability that a given number of actives or greater, that is, the cumulative significant probability, is then simply the complement  

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