Comprehensive analysis of commercial fragment libraries.
Screening of fragment libraries is a valuable approach to the drug discovery process.
Screening of fragment libraries is a valuable approach to the drug discovery process.
Abstract This work describes a collaborative effort to define and apply a protocol for the rational selection of a general-purpose screening library, to be used by the screening …
We herewith present a novel approach to predict protein–ligand binding modes from the single two-dimensional structure of the ligand.
The design of biologically active compounds from ligand-free protein structures using a structure-based approach is still a major challenge.
Protein−ligand interaction fingerprints have been used to postprocess docking poses of three ligand data sets: a set of 40 low-molecular-weight compounds from the Protein Data …