Drug-likeness is a key consideration in the selection of compounds during the early stages of drug discovery, and a new measure, quantitative estimate of drug-likeness (QED), has recently been proposed.1 Assessing a compound using QED provides a value from 0 to 1, with 1 being most desirable for oral drug-likeness. For antibacterial drug discovery, however, such general rules may not be applicable.2 With a view to developing a tool for assessing compounds for antibacterial druglikeness, we have examined the feasibility of applying the QED methodology to generate a quantitative estimate of antibacterial drug-likeness (QEA). To begin with a set of approved drugs from DrugBank3 was examined in 2D property space, plotting molecular weight vs logD, to assess the applicability of the published QED measure to antibacterial drugs.
References
1. Bickerton, G.R., Paolini, G.V., Besnard, J., Muresan, S., Hopkins, A.L., Nature Chemistry, 2012, 4, 90-98
2. O’Shea, R., Moser, H.E., Journal of Medicinal Chemistry, 2008, 51, 2871-2878
3. http://www.drugbank.ca/
