Virtual high throughput screening (vHTS) in drug discovery is a powerful approach to identify
hits: when applied successfully, it can be much faster and cheaper than experimental high …

Abstract The Drug Design Data Resource (D3R) aims to identify best practice methods for
computer aided drug design through blinded ligand pose prediction and affinity challenges …

The dual function protein ACAD9 catalyzes α, β-dehydrogenation of fatty acyl-CoA thioesters
in fatty acid β-oxidation and is an essential chaperone for mitochondrial respiratory complex …

We describe a new template-based method for docking flexible ligands such as macrocycles
to proteins. It combines Monte-Carlo energy minimization on the manifold, a fast manifold …

Abstract The D3R Grand Challenge 4 provided a brilliant opportunity to test macrocyclic
docking protocols on a diverse high-quality experimental data. We participated in both pose …

Correlation of cathepsin S with coronary stenosis degree, carotid thickness, blood pressure,
glucose and lipid metabolism, and vascular endothelial function in patients with …

Solvation and binding thermodynamics of a drug-like molecule is quantified by the
respective free energy (FE) change that governs physical properties like log P/log D and …

Cathepsin S (CatS), a member of cysteine cathepsin proteases, has been well studied due
to its significant role in many pathological processes, including arthritis, cancer and …

Background: The imperative need for effective vaccines against viral diseases has
intensified research on adjuvants to enhance immune responses. Toll-like receptor (TLR) …

The N34S variant of the trypsin inhibitor SPINK1 is the clinically most significant risk factor
for chronic pancreatitis, but the underlying molecular mechanism could not be identified …