Binding affinity is a fundamental parameter in drug design, describing the strength of the
interaction between a molecule and its target protein. Accurately predicting binding affinity is …

Neglected tropical diseases (NTDs) constitute a group of approximately 20 infectious
diseases that mainly affect the impoverished population without basic sanitation in tropical …

Targeting RNA with small molecules is an emerging field. While several ligands for different
RNA targets are reported, structure-based virtual screenings (VSs) against RNAs are still …

Drugs targeting multiple stages of the Plasmodium vivax life cycle are needed to reduce the
health and economic burdens caused by malaria worldwide. N-myristoyltransferase (NMT) …

Predicting inhibitor potency is critical in drug design and development, yet it has remained
one of computational biology's biggest unresolved challenges. Here, we show that in the …

Each year, approximately 50,000 children under 5 die as a result of diarrhea caused by
Cryptosporidium parvum, a protozoan parasite. There are currently no effective drugs or …

Leishmaniasis is a group of neglected tropical diseases caused by at least 20 species of
Leishmania protozoa, which are spread by the bite of infected sandflies. There are three …

Human ecto-5′-nucleotidase (h-ecto-5′-NT, CD73) is a homodimeric Zn2+-binding
metallophosphoesterase that hydrolyzes adenosine 5′-monophosphate (5′-AMP) to …

Recently, we identified a novel mechanism of enzyme inhibition in N-myristoyltransferases
(NMTs), which we have named 'inhibitor trapping'. Inhibitor trapping occurs when the protein …

N-myristoyltransferase (NMT) is a promising antimalarial drug target. Despite biochemical
similarities between Plasmodium vivax and human NMTs, our recent research demonstrated …