Halogen bonds (XBs) are noncovalent interactions where halogen atoms act as electrophilic
species interacting with Lewis bases. These interactions are relevant in biochemical …

Resumo In Medicinal Chemistry, the knowledge, the study and the understanding of the
intermolecular interactions inherent to the molecular recognition of a ligand by its target …

The quality of the force field is crucial to ensure the accuracy of simulations used in
molecular modeling, including computer-aided drug design (CADD). To perform more …

Although the halogen bond (XB) has been so far mainly studied in silico and in the solid
state, its potential impact in solution is yet to be fully understood. In this study, we describe …

S6K2 is an important protein in mTOR signaling pathway and cancer. To identify potential
S6K2 inhibitors for mTOR pathway treatment, a virtual screening of 1,575,957 active …

Halogen bonds (XBs) are non-covalent interactions in which halogens (X), acting as
electrophiles, interact with Lewis bases. XBs are able to mediate protein–ligand recognition …

Halogen bond (XB)-driven enantioseparations involve halogen-centred regions of electronic
charge depletion (σ-hole) as electrophilic recognition sites. The knowledge in this field is still …

Recently, a computational approach combining a structure–activity relationship library
containing pairs of halogenated ligands and their corresponding unsubstituted ligands …

We demonstrate the feasibility of estimating protein–ligand binding free energies using
multiple rigid receptor configurations. On the basis of T4 lysozyme snapshots extracted from …

Nitrile reversible covalent inhibitors of human cathepsin L (hCatL) bind covalently to the side
chain of the catalytic Cys25 residue in the S1 pocket to form thioimidates. Predicting the …