In the field of medicinal chemistry there is increasing focus on identifying key proteins whose
biochemical functions can firmly be linked to serious diseases. Such proteins become …

Protein binding sites are the places where molecular interactions occur. Thus, the analysis
of protein binding sites is of crucial importance to understand the biological processes …

Ligand binding is required for many proteins to function properly. A large number of
bioinformatics tools have been developed to predict ligand binding sites as a first step in …

There is growing consensus that the optimization of the kinetic parameters for drug–protein
binding leads to improved drug efficacy. Therefore, computational methods have been …

Binding site identification and druggability evaluation are two essential steps in structure-
based drug design. A druggable binding site tends to have high binding affinity to drug-like …

Structure-based virtual screening relies on classical scoring functions that often fail to
reliably discriminate binders from nonbinders. In this work, we present a high-throughput …

Drug development is a lengthy and challenging process that can be accelerated at early
stages by new mathematical approaches and modern computers. To address this important …

Accurate modeling of protein ligand binding is an important step in structure-based drug
design, is a useful starting point for finding new lead compounds or drug candidates. The …

One of the fundamental challenges in designing drug molecule against a disease target or
protein is to predict binding affinity between target and drug or small molecule. In this review …

Protein target identification for drugs or drug candidates is essential for avoiding unwanted
side-effects evoked by off targets. Additionally, it opens the route for drug repurposing and …