Chemokine receptors (CRs) have long been druggable targets for the treatment of
inflammatory diseases and HIV-1 infection. As a powerful technique, virtual screening (VS) …

In this study, a Gaussian volume overlap and chemical feature based molecular similarity
metric was devised, and a downhill simplex searching was carried out to evaluate the …

Applying similarity for finding new promising compounds is a key issue in drug design.
Conversely, quantifying similarity between molecules has remained a difficult task despite …

The line notations of chemical structures are more compact than those of graphs and
connection tables, so they can be useful for storing and transferring a large number of …

We present a new probabilistic encoding of the conformational space of a molecule that
allows for the integration into common similarity calculations. The method uses distance …

Abstract HIV‐1 integrase (IN)‐mediated integration of viral DNA into the host chromosome is
an essential step in the virus life cycle. Human lens epithelium‐derived growth factor …

Introduction: Despite the significant progress, research is still needed to reveal details of the
complex and dynamic chemical processes operating in the central nervous system (CNS) …

In this work, we introduced 3D-Pharma, a new Ligand-Based Virtual Screening method that
uses fingerprints of pharmacophore triplets at atomic resolutions to build very simple and …

A indústria farmacêutica vive uma crise sem precedentes, cuja causa pode ser atribuıdaa
queda vertiginosa de descobertas e registros de novas entidades moleculares, agravada …