Computational target fishing is a chemoinformatic method aimed at determining main and secondary targets of bioactive compounds in order to explain their mechanism of action, …
Docking is the computational method of choice to quickly predict how a low molecular-weight ligand binds to its macromolecular target.
We herewith present a novel approach to predict protein–ligand binding modes from the single two-dimensional structure of the ligand.
We herewith present a novel and universal method to convert protein–ligand coordinates into a simple fingerprint of 210 integers registering the corresponding molecular interaction …
Bacillus cereus is a Gram-positive spore-forming bacterium causing food poisoning and serious opportunistic infections.
Selectivity is a key factor in drug development.
Estimating the pairwise similarity of protein–ligand binding sites is a fast and efficient way of predicting cross-reactivity and putative side effects of drug candidates.
Ligand profiling is an emerging computational method for predicting the most likely targets of a bioactive compound and therefore anticipating adverse reactions, side effects and …
Abstract Despite the availability of X-ray crystal structure data for several members of the G-protein-coupled receptor (GPCR) superfamily, structure-based discovery of GPCR …
Pyochelin is a siderophore common to Pseudomonas aeruginosa and several other pathogenic bacteria.