Analysis of the literature involving computational modeling of diseases and drug design with
the aid of experimental spectroscopic techniques reveals that this specific combination of …

This report describes a number of substructural features which can help to identify
compounds that appear as frequent hitters (promiscuous compounds) in many biochemical …

Virtual (database) screening (VS) of molecules promises to accelerate the discovery of new
drugs and reduce costs by identifying molecules with high probabilities of binding to a target …

Virtual screening was performed to determine potent vascular endothelial growth factor
receptor (VEGFR)-2 kinase inhibitors. A database of approximately 820,000 commercial …

Computational chemistry has always played a key role in anti-viral drug development. The
challenges and the quickly rising public interest when a virus is becoming a threat has …

In the current pandemic, finding an effective drug to prevent or treat the infection is the
highest priority. A rapid and safe approach to counteract COVID‐19 is in silico drug …

The influenza virus represents a permanent global health threat because it circulates not
only within but also between numerous host populations, thereby frequently causing …

Influenza A virus (IAV) matrix protein 2 (M2), an ion channel, is crucial for virus infection, and
therefore, an important anti-influenza drug target. Adamantanes, also known as M2 channel …

Introduction: Long-range intermolecular interactions (interactions at distances between 100
and 1000 Å) play an important role in the interaction between drugs and therapeutic targets …

The field of bioinformatics has become a major part of the drug discovery pipeline playing a
key role in improvement and acceleration of this time and money consuming process. Here …