CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein.
The CACHE challenges are a series of prospective benchmarking exercises to evaluate progress in the field of computational hit-finding.
The CACHE challenges are a series of prospective benchmarking exercises to evaluate progress in the field of computational hit-finding.
We herewith applied a priori a generic hit identification method (POEM) for difficult targets of known three-dimensional structure, relying on the simple knowledge of …
Ultralarge chemical spaces describing several billion compounds are revolutionizing hit identification in early drug discovery.
We here describe a computational approach (POEM: Pocket Oriented Elaboration of Molecules) to drive the generation of target-focused libraries while taking advantage of all …
With the exponential increase in publicly available protein structures, the comparison of protein binding sites naturally emerged as a scientific topic to explain observations or …
Rationalizing the identification of hidden similarities across the repertoire of druggable protein cavities remains a major hurdle to a true proteome-wide structure-based …
Identifying local similarities in binding sites from distant proteins is a major hurdle to rational drug design.