Medicinal chemistry filters

Gemmecker, G. Isotope filter and editing techniques. In BioNMR in Drug Research (Methods and Principles in Medicinal Chemistry), Zerbe, O. (eds.), Wiley-VCH, Weinheim, 2003, Vol. 16, 373-390. 

Apply stringent filters to establish subset tor immediate purchase and subset for additional medicinal chemistry review... 

Guba W, Roche O. (2004) Computational filters in lead generation Targeting drug-hke chemotypes. In H Kubini, G Muller (eds), Chemogenomics in Drug Discovery — A Medicinal Chemistry Perspective, pp. 325-339. Wiley-VCH, Weinheim. 

An extensive range of in-house filters was applied to remove toxic, reactive and undesirable functionality. This set of filters has been built up based on years of experience with HTS screening and medicinal chemistry optimisation of hits to leads. A special focus was made... 

A Pharmacophore Point Filter contains a set of rules based on medicinal chemistry experience and on the observation that non-drug molecules are often underfunctionalized. Fundamental to this system is evaluating molecules for the occurrence of Pharmacophore Points, functional groups that potentially provide key interaction with the receptor or enzyme. The following rules constitute this filter ... 

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