MACCS database representation

Fig. 3.5 Averaged enrichment factors over 10 ligand classes from the COBRA database (top 5%). Comparison of the performances of MACCS, CATS, CATS3D and SURFCATS for full molecular representations, scaffolds (Sc)...

In the arena of chemical structure management, MDL (then in Hayward, California) was dominant. This company, which was founded in 1978 by Prof. Todd Wipke and others, marketed a program called MACCS for management of databases of compounds synthesized at or acquired by pharmaceutical companies. The software stored chemical structures (in two-dimensional representation) and allowed substructure searching and later similarity searching. 

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