Virtual screening (VS) overcomes the limitations of traditional high-throughput screening
(HTS) by applying computer-based methods in drug discovery. VS takes advantage of fast …

Virtual screening (VS) is becoming an increasingly important approach for identifying and
selecting biologically active molecules against specific pharmaceutically relevant targets …

The prevalence of invasive fungal infections worldwide has increased in the last decades.
The development of specific drugs targeting pathogenic fungi without producing collateral …

Objective To select potential ligands of ALS3 for drug development with anti-adhesion
and/or anti-biofilm activities. Methodology ALS3 model was considered stable by DM. The …

Paracoccidioidomycosis (PCM) is a notable fungal infection restricted to Latin America.
Since the first description of the disease by Lutz up to the present day, Brazilian researchers …

Ligand-based shape matching approaches have become established as important and
popular virtual screening (VS) techniques. However, despite their relative success, many …

Since 3D molecular shape is an important determinant of biological activity, designing
accurate 3D molecular representations is still of high interest. Several chemoinformatic …

Backgound Fusarium graminearum (FG) is one of the major cereal infecting pathogens
causing high economic losses worldwide and resulting in adverse effects on human and …

A graphical user interface (GUI) for our previously published virtual screening (VS) and data
management platform VSDMIP (Gil-Redondo et al. J Comput Aided Mol Design, 23: 171 …

Liver X receptors (LXRs) are members of the nuclear receptor family. Activators of LXRs are
of high pharmacological interest as LXRs regulate cholesterol, fatty acid, and carbohydrate …