In the present study, the antimicrobial tests of patchouli oil were studied by using molecular
docking technology and antimicrobial test in vitro. Five biological macromolecule enzymes …

The use of predicted binding sites (binding sites calculated from the protein structure alone)
is evaluated here as a tool to focus the docking of small molecule ligands into protein …

The alarming increase in multi-and extensively drug-resistant (MDR and XDR) strains of
Mycobacterium tuberculosis (MTB) has triggered the scientific community to search for …

Here, we described the synthesis of novel pyrazole-s-triazine derivatives via an easy one-
pot procedure for the reaction of β-dicarbonyl compounds (ethylacetoacetate, 5, 5-dimethyl …

Recognition of small molecules by proteins depends on three-dimensional molecular
surface complementarity. However, the dominant techniques for analyzing the similarity of …

In computational structure-based drug design, the scoring functions are the cornerstones to
the success of design/discovery. Many approaches have been explored to improve their …

We present DrugScore2018, a new version of the knowledge-based scoring function
DrugScore, which builds upon the same formalism used to derive DrugScore but exploits a …

Molecular docking plays a major role in academic and industrial drug screening and
discovery processes. Despite the availability of numerous docking software packages, there …

The development of a new knowledge-based scoring function (DrugScore) and its power to
recognize binding modes close to experiment, to predict binding affinities, and to identify 'hot …

Abstract Machine learning-based scoring functions (MLSFs) have shown potential for
improving virtual screening capabilities over classical scoring functions (SFs). Due to the …