We present our database-screening tool SLIDE, which is capable of screening large data
sets of organic compounds for potential ligands to a given binding site of a target protein. Its …

The use of halogens in therapeutics dates back to the earliest days of medicine when
seaweed was used as a source of iodine to treat goiters. The incorporation of halogens to …

Molecular (locking is a popular way to screen for novel drug compounds. The method
involves aligning small molecules to a protein structure and estimating their binding affinity …

Structure Based Drug Design (SBDD) is a computational approach to lead discovery that
uses the threedimensional structure of a protein to fit drug-like molecules into a ligand …

Computational methods to calculate binding affinity in protein− ligand interaction are of
immense interest because of obvious practical applications in structure-based drug design …

A major goal in drug design is the improvement of computational methods for docking and
scoring. The Community Structure Activity Resource (CSAR) aims to collect available data …

How to accurately estimate protein–ligand binding affinity remains a key challenge in
computer-aided drug design (CADD). In many cases, it has been shown that the binding …

Abstract Machine learning-based scoring functions (MLSFs) have shown potential for
improving virtual screening capabilities over classical scoring functions (SFs). Due to the …

Abstract Knowledge-based scoring functions have recently emerged as an alternative and
very promising way of ranking protein-ligand complexes with known 3D structure according …

Over the last decade the molecular mechanisms controlling programmed cell death
(apoptosis) have become clearer. It appears that many physiological and damage signals …