To Hit or Not to Hit, That Is the Question - Genome-wide Structure-Based
Druggability Predictions for Pseudomonas aeruginosa Proteins
#MMPMID26360059
Sarkar A
; Brenk R
PLoS One
2015[]; 10
(9
): e0137279
PMID26360059
show ga
Pseudomonas aeruginosa is a Gram-negative bacterium known to cause opportunistic
infections in immune-compromised or immunosuppressed individuals that often prove
fatal. New drugs to combat this organism are therefore sought after. To this end,
we subjected the gene products of predicted perturbative genes to structure-based
druggability predictions using DrugPred. Making this approach suitable for
large-scale predictions required the introduction of new methods for calculation
of descriptors, development of a workflow to identify suitable pockets in
homologous proteins and establishment of criteria to obtain valid druggability
predictions based on homologs. We were able to identify 29 perturbative proteins
of P. aeruginosa that may contain druggable pockets, including some of them with
no or no drug-like inhibitors deposited in ChEMBL. These proteins form promising
novel targets for drug discovery against P. aeruginosa.
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