Small, colloidally aggregating molecules (SCAMs) are the most common source of false
positives in high-throughput screening (HTS) campaigns. Although SCAMs can be …

In a recent article it was argued that compounds published as drug leads by academic
laboratories commonly contain functionality that identifies them as nonspecific 'pan-assay …

A process for objective identification and filtering of undesirable compounds that contribute
to high-throughput screening (HTS) deck promiscuity is described. Two methods of mapping …

Background: The first part of this two-part review discussed approaches to generating
antagonists for some of the CC chemokine receptors, including CCR1, CCR2, CCR3, and …

Following our observation that erythrosine B (FD&C Red No. 3) is a relatively potent inhibitor
of the TNF-R–TNFα and CD40–CD154 protein–protein interactions, we investigated …

Many organic molecules form colloidal aggregates in aqueous solution at micromolar
concentrations. These aggregates promiscuously inhibit soluble proteins and are a major …

Non-specific chemical modification of protein thiol groups continues to be a significant
source of false positive hits from high-throughput screening campaigns and can even …

The goal of a quantitative structure–activity relationship (QSAR) model is to encode the
relationship between molecular structure and biological activity or physical property. Based …

We describe the application of ensemble methods to binary classification problems on two
pharmaceutical compound data sets. Several variants of single and ensembles models of k …

Protein–protein interactions (PPIs) are emerging as attractive targets for drug design
because of their central role in directing normal and aberrant cellular functions. These …