Virtuálnı screening (VS) je populárnı metodou pro selekci potenciálnıch léciv v pocátecnı
fázi procesu objevovánı nových léku. Vyuzıvá pocıtacové programy k predpovedi vazeb …

Abstract Structure-based virtual screening (VS) using 3D structures of protein targets has
become a popular in silico drug discovery approach. The success of VS relies on the quality …

In structure-based (SB) virtual screening (VS), a scoring function is usually applied to rank a
database of screened compounds. Docking programs are generally successful in …

There are several biophysical methods developed to rapidly identify weakly binding
fragments to a target protein. X-ray crystallography provides structural information that is …

Shape-based approaches have many potential areas for development in the future for
application to in silico pharmacology. Further exploration of the role of molecular shape may …

V bakalářské práci jsem navrhl a vypracoval platformu pro testování ligand-based virtual
screening (LBVS) metod, která umožňuje komunikaci pomocí webo-vých stránek, spouštění …

Molecular shape has long been recognised as a key determinant of molecular interactions
(Nicholls et al., 2010). Several methods have been developed to represent the shapes of …

Structure-based virtual screening is usually challenged by numerous false positives in the
candidate drugs predicted by molecular docking tools. Here, on the basis of the binding …

Methods Datasets: To validate the virtual screening approach, we have used two large
diverse datasets. The first one contains a dataset of unique 683 Type I and 59 Type II kinase …

Nas últimas décadas, devido aos avanços tecnológicos, os bancos de dados ligados às
áreas da saúde humana (como os de sequências genômicas, estruturas protéicas …