Importance of the field: Virtual screening is a computer-based technique for identifying
promising compounds to bind to a target molecule of known structure. Given the rapidly …

Virtual screening emerged as an important tool in our quest to access novel drug like
compounds. There are a wide range of comparable and contrasting methodological …

By means of virtual screening of small molecules databases it is possible to identify new
potential inhibitors against a target of interest. Molecular docking is a computer simulation …

Huanglongbing (HLB, aka citrus greening), one of the most devastating diseases of citrus,
has wreaked havoc on the global citrus industry in recent decades. The culprit behind such …

The interactions among associating (macro) molecules are dynamic, which adds to the
complexity of molecular recognition. While ligand flexibility is well accounted for in …

One of the main goals in drug discovery is to identify new chemical entities that have a high
likelihood of binding to the target protein to elicit the desired biological response. To this …

Computational docking and scoring techniques have revolutionized structural bioinformatics
by providing unprecedented insights on key aspects of ligand-receptor interaction. Docking …

Protein–protein interactions between members of the Myc transcription factor network are
potential targets of small molecule inhibitors and stabilizers. Diverse screening strategies …

A major problem in virtual screening concerns the accuracy of the binding free energy
between a target protein and a putative ligand. Here we report an example supporting the …

Whereas docking screens have emerged as the most practical way to use protein structure
for ligand discovery, an inconsistent track record raises questions about how well docking …