The aim of docking is to accurately predict the structure of a ligand within the constraints of a
receptor binding site and to correctly estimate the strength of binding. We discuss, in detail …

Increased availability of bioinformatics resources is creating opportunities for the application
of network pharmacology to predict drug effects and toxicity resulting from multi-target …

Fragment‐based drug design (FBDD) is a promising approach for the discovery and
optimization of lead compounds. Despite its successes, FBDD also faces some internal …

Computational tools are essential in the drug design process, especially in order to take
advantage of the increasing numbers of solved X-ray and NMR protein–ligand structures …

A highly selective and sensitive fluorescence probe, 7-[(5-nitrofuran-2-yl) methoxy]-3 H-
phenoxazin-3-one (1), is developed for imaging the hypoxic status of tumor cells via the …

We describe herein the design and development of an innovative tool called the NuBBE
database (NuBBEDB), a new Web-based database, which incorporates several classes of …

We herewith present a novel and universal method to convert protein–ligand coordinates
into a simple fingerprint of 210 integers registering the corresponding molecular interaction …

Dengue virus belongs to the virus family Flaviviridae. Dengue hemorrhagic disease caused
by dengue virus is a public health problem worldwide. The viral non structural 2B and 3 …

The Community Structure–Activity Resource (CSAR) recently held its first blinded exercise
based on data provided by Abbott, Vertex, and colleagues at the University of Michigan, Ann …

Bacteria communicate by means of small signal molecules in a process termed quorum
sensing (QS). QS enables bacteria to organize their activities at the population level …