CCR5 exists in a mosaic of distinct membrane-associated functional states, differentially accessed by viral and endogenous ligands. This spatial and signaling compartmentalization …
The scaffold-based and the reaction-based approaches to virtual library creation, analyzed here using ≈1.5 million amide and sulfonamide products, generate distinct ensembles when …
AlphaFold2 and other deep learning tools represent the state of the art for protein structure prediction; however, they are still limited in their ability to model multiple …
Docking-based virtual screening tools customized to mine ultralarge chemical spaces are consistently reported to yield both higher hit rates and more potent ligands than that …
The increasing incidence of antibiotic resistance and the decline in the discovery of novel antibiotics have resulted in a global health crisis, particularly, for the treatment of …
G protein-coupled receptors (GPCRs) constitute a functionally diverse protein family and are targets for a broad spectrum of pharmaceuticals.
The CACHE challenges are a series of prospective benchmarking exercises to evaluate progress in the field of computational hit-finding.
Navigating the duality of opioids' potent analgesia and side effects, including tolerance and hyperalgesia, is a significant challenge in chronic pain management, often prompting …
A chemical library is a key element in the early stages of pharmaceutical research.
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 …