Fragment-based drug discovery (FBDD) continues to evolve and make an impact in the
pharmaceutical sciences. We summarize successful fragment-to-lead studies that were …

Macromolecular X-ray crystallography allows detection and characterisation of the binding
of small, low-affinity chemical fragments. Here we review the utility of fragment screening for …

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 physicochemical …

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 …

The introduction of machine learning to small molecule research–an inherently
multidisciplinary field in which chemists and data scientists combine their expertise and …

Due to its promising capacity in improving drug efficacy, polypharmacology has emerged to
be a new theme in the drug discovery of complex disease. In the process of novel multi …

The protein kinase family contains many promising drug targets. Many kinase inhibitors
target the ATP-binding pocket, leading to approved drugs in past decades. Scaffold hopping …

In early-stage drug discovery, the hit-to-lead optimization (or “hit expansion”) stage entails
starting from a newly identified active compound and improving its potency or other …

Drug discovery pipelines nowadays rely on machine learning models to explore and
evaluate large chemical spaces. While including 3D structural information is considered …

Pulmonary fibrosis is excessive scarring of the lung tissues. Transforming growth factor-beta
(TGF-β) has been implicated in pulmonary fibrosis due to its ability to induce the epithelial-to …