Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugsSean Ekins, Antony J. Williams
- MedChemComm, January 2010, Royal Society of Chemistry
- DOI: 10.1039/c0md00129e
Examining public datasets of antimalarial “hits” and drugs
What is it about?
We have examined both intrinsic and predicted molecular properties across large sets of antimalarial screening hit compounds and the associated bioassay data made available to the community and compared them with large libraries of compounds screened against Mycobacterium tuberculosis in order to identify any obvious patterns, trends or relationships. We also looked at public sets of antimalarial compounds.
Why is it important?
Both antimalarial and antituberculosis drug discovery should likely use simple available approaches to ensure that the hits derived from large scale screening are worth optimizing and do not clearly represent reactive compounds with a higher probability of toxicity in vivo.