What Has Cheminformatics Done for You Lately?

Recently there have been two papers asking whether cheminformatics or virtual screening in general, have really helped drug discovery, in terms of lead discovery. The first paper from Muchmore et al focuses on the utility of various cheminformatics tools in drug discovery. ¬†Their report is retrospective in nature where they note that while much research […]

Datasets for Virtual Screening Benchmarks

Virtual screening (VS) is a common task in the drug discovery process and is a computational method to identify¬† promising compounds from a collection of hundreds to millions of possible compounds. What “promising” exactly means, depends on the context – it might be compounds that will likely exhibit certain pharmacological effects. Or compounds that are […]