In this study, 36 crystal structures available with type IV inhibitors of VEGFR-2 kinase in the
RCSB PDB were classified into DFG-in/-out conformation using visual analysis and KLIFS …

Background: Kinase domain of VEGFR-2 displays conformational flexibility which leads to
existence of two kinds of inhibitors viz. type I and type II inhibitors. They exhibit different …

Conventional docking-based virtual screening (VS) of chemical databases is based on the
ranking of compounds according to the values retrieved by a scoring function (typically, the …

Protein kinases are important drug targets in several therapeutic areas, and structure-based
virtual screening (SBVS) is an important strategy in discovering lead compounds for kinase …

In recent years, various virtual screening (VS) tools have been developed, and many
successful screening campaigns have been showcased. However, whether by conventional …

Protein kinases have been regarded as important therapeutic targets for many diseases.
Currently, a total of 41 kinase inhibitors have been approved by the Food and Drug …

Background Structure-based virtual screening techniques can help to identify new lead
structures and complement other screening approaches in drug discovery. Prior to docking …

Selective side‐chain residue flexibility is an option available on AutoDock Vina docking
software. This approach is promising as it attempts to provide a more realistic ligand–protein …

Screening of ligand molecules to target proteins using computer-aided docking is a critical
step in rational drug discovery. Based on this circumstance, we attempted to develop a …

Aim: This study was conducted to compare the efficiencies of two virtual screening
approaches, pharmacophore-based virtual screening (PBVS) and docking-based virtual …