Norberto Sánchez-Cruz

TL;DR: Extended Connectivity Interaction Features (ECIF) are a set of protein-ligand atom-type pair counts that take into account each atom's connectivity to describe it and thus define the pair types and build machine-learning scoring functions with improved predictions of binding affinity.

TL;DR: This review discusses open chemoinformatic resources to analyze the diversity and coverage of the chemical space of screening libraries and to explore structure–activity relationships of screening data sets.

TL;DR: The chemoinformatic-guided exploration of the chemical space of naturally occurring compounds as epigenetic modulators which may have significant implications in epigenetic drug discovery and nutriepigenetics are discussed.

TL;DR: A consensus virtual screening of extensive collections of food chemicals and compounds known as dark chemical matter is reported to contribute to global efforts with a description of currently underexplored chemical space regions.

TL;DR: The advances in computational approaches to drug discovery of small molecules with epigenetic modulation profiles are reviewed, the current chemogenomics data available for epigenetics targets are summarized, and a perspective on the greater utility of biomedical knowledge mining as a means to advance the epigenetic drug discovery is provided.