Sean Ekins and Tony Williams examine molecular properties across datasets of antimalarial screening hit compounds and compare them with compounds screened against Mycobacterim tuberculosis to identify patterns, trends or relationships.
The antimalarial hits were also filtered with computational rules to identify potentially undesirable substructures. They were surprised that approximately 75–85% of these compounds failed one of the sets of filters that they applied during this work.
To find out more about their findings I invite you to read this article. If you have something to say, you can comment on this blog.
Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs
Sean Ekins and Antony J. Williams
Med. Chem. Commun., 2010, Advance Article
DOI: 10.1039/C0MD00129E, Concise Article
