Here, we report the fragment-based discovery of BI-9321, a potent, selective and cellular
active antagonist of the NSD3-PWWP1 domain. The human NSD3 protein is encoded by the …

Drug discovery is a highly complex and costly process, which demands integrated efforts in
several relevant aspects involving innovation, knowledge, information, technologies …

Similarity searching is one of the most common techniques for ligand-based virtual
screening and involves scanning a chemical database to identify those molecules that are …

In computer-aided drug discovery (CADD), virtual screening (VS) is used for comparing a
library of compounds against known active ligands to identify the drug candidates that are …

Workflow technology is being increasingly applied in discovery information to organize and
analyze data. SciTegic's Pipeline Pilot is a chemically intelligent implementation of a …

This chapter reviews the use of molecular fingerprints for chemical similarity searching. The
fingerprints encode the presence of 2D substructural fragments in a molecule, and the …

Drug discovery is a multidisciplinary and multivariate optimization endeavor. As such, in
silico screening tools have gained considerable importance to archive, analyze and exploit …

The similarity of drug targets is typically measured using sequence or structural information.
Here, we consider chemo-centric approaches that measure target similarity on the basis of …

Biological activity has a probabilistic nature, and the most appropriate approaches in activity
prediction are based on the theory of probability. The statistical nature of the maximum …

The molecular scaffold is an oft-cited concept in medicinal chemistry suggesting that the
definition of what makes a scaffold is rigorous and objective. However, this is far from the …