Pyochelin (Pch) and enantiopyochelin (EPch) are enantiomeric siderophores, with three chiral centers, produced under iron limitation conditions by Pseudomonas aeruginosa and …
Accumulation of PrPSc, an abnormal form of cellular prion protein (PrP), in the brain of animals and humans leads to fatal neurodegenerative disorders known as prion diseases.
The Phe(3) residue of the N-terminal tetrapeptide of dermorphin (H-Dmt-d-Ala-Phe-Gly-NH(2)) was conformationally constrained using 4- or 5-methyl-substituted …
The sphingosine-1-phosphate type 1 (S1P1) receptor is a new target in the treatment of auto-immune diseases as evidenced by the recent approval of FTY720 (Fingolimod).
Maraviroc is a nonpeptidic small molecule human immunodeficiency virus type 1 (HIV-1) entry inhibitor that has just entered the therapeutic arsenal for the treatment of patients.
Computational chemogenomic (or proteochemometric) methods predict target–ligand interactions by training machine learning algorithms on known experimental data in order to …
The sc-PDB database is an annotated archive of druggable binding sites extracted from the Protein Data Bank.
Schistosomiasis is a major tropical parasitic disease.
Predicting off-targets by computational methods is getting increasing importance in early drug discovery stages.
Inferring the biological function of a protein from its three-dimensional structure as well as explaining why a drug may bind to various targets is of crucial importance to modern …