Software for accurate prediction of protein-ligand binding affinity can be a key enabling tool for small molecule drug discovery. Free energy perturbation (FEP) is a computational technique that can b
Selective agonism of the estrogen receptor (ER) subtypes, ERα and ERβ, has historically been difficult to achieve due to the high degree of ligand-binding domain structural similarity. Multiple effort
Glutaminyl cyclase (hQC) has emerged as a new potential target for the treatment of Alzheimer’s disease (AD). The inhibition of hQC prevents of the formation of the Aβ3(pE)‑40,42 species which were sh
