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The Development of a Weighted Index to Optimise Compound Libraries for High Throughput Screening
Author(s) -
Eurtivong Chatchakorn,
Reynisson Jóhannes
Publication year - 2019
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201800068
Subject(s) - multiplication (music) , high throughput screening , mathematics , molecular descriptor , gaussian , quantitative structure–activity relationship , computer science , chemistry , stereochemistry , computational chemistry , combinatorics , biochemistry
1880 known drugs were collected and analysed for their mainstream molecular descriptors: MW, log P, HA, HD, RB and PSA. The statistical distributions were fitted to Gaussian functions for each of the descriptors. This gave a mathematical tool to calculate a weighted score, or an Index, for each descriptor. Known Drug Indexes (KDIs) were derived either by summation or multiplication of the Indexes, giving one number for each molecule calculated. The KDI summation and multiplication methods give a theoretical maxima of 6 and 1 respectively. According to both methods, methysergide (5.89/0.90), amsacrine (5.89/0.89) and fluorometholone (5.88/0.88) have the scores of the most well‐balanced pharmaceuticals. The KDIs are advantageous tools in identifying the most well‐balanced screening compounds based on the properties of known drugs; the screening collection can be optimised to only include quality compounds, which in turn produce tractable hit and lead compounds from the screening campaign.