Molecular recognition in biological systems relies on the existence of specific attractive
interactions between two partner molecules. Structure-based drug design seeks to identify …

This review focuses on computational methods for the prediction of passive intestinal
permeability. Existing computational models are surveyed and assessed in terms of …

The hydrogen bond (HBa) is one of the fundamental noncovalent interactions between a
drug molecule and its local environment. For drug molecules, this local environment may be …

Bioisosteric replacement and scaffold hopping are twin methods used in drug design to
improve the synthetic accessibility, potency and drug like properties of a compound and to …

Hydrogen bonding is an interaction of great importance in drug discovery and development
as it may significantly affect chemical and biological processes including the interaction of …

The requirement to cross a biological membrane can be a complex process especially if
multidrug transporters such as P-gp must be considered. Drug partitioning into the lipid …

The solvatochromicity of established solvatochromic UV/Vis probes, which appear to be
sensitive to the so‐called hydrogen bond donor (HBD) property of the solvent, is analysed …

The effect of weak intermolecular interactions on the binding affinity between ligand-protein
complexes plays an important role in stabilizing a ligand at the interface of a protein …

This study aims to investigate the general social perspective related to black tea (Camellia
sinensis) as a traditional treatment in Indonesia, the potency of bioactive compounds in …

In recent years, small molecule inhibition of LDHA (Lactate Dehydrogenase A) has evolved
as an appealing option for anticancer therapy. LDHA catalyzes the interconversion of …