Fusing similarity rankings in ligand-based virtual screening [PDF]
Computational and Structural Biotechnology Journal, 2013 Data fusion is the name given to a range of methods for combining multiple sources of evidence. This mini-review summarizes the use of one such class of methods for combining the rankings obtained when similarity searching is used for ligand-based ...
Peter Willett
doaj +8 more sources
Inhibitors of Helicobacter pylori protease HtrA found by 'virtual ligand' screening combat bacterial invasion of epithelia. [PDF]
PLoS ONE, 2011 BackgroundThe human pathogen Helicobacter pylori (H. pylori) is a main cause for gastric inflammation and cancer. Increasing bacterial resistance against antibiotics demands for innovative strategies for therapeutic intervention.Methodology/principal ...
Martin Löwer +5 more
doaj +3 more sources
AutoDock-SS: AutoDock for Multiconformational Ligand-based Virtual Screening [PDF]
Journal of Chemical Information and Modeling, 2023 Ligand-based virtual screening (LBVS) is widely employed in drug discovery to identify potential leads when the crystallographic structure of the target protein remains unknown.
Huda, Khalaf +4 more
core +3 more sources
Ligand-based virtual screening interface between PyMOL and LiSiCA. [PDF]
J Cheminform, 2016 Ligand-based virtual screening of large small-molecule databases is an important step in the early stages of drug development. It is based on the similarity principle and is used to reduce the chemical space of large databases to a manageable size where ...
Dilip A +4 more
europepmc +7 more sources
Optimal assignment methods for ligand-based virtual screening [PDF]
Journal of Cheminformatics, 2009 Background Ligand-based virtual screening experiments are an important task in the early drug discovery stage. An ambitious aim in each experiment is to disclose active structures based on new scaffolds.
Jahn Andreas +3 more
doaj +3 more sources
Spherical harmonics coefficients for ligand-based virtual screening of cyclooxygenase inhibitors. [PDF]
PLoS ONE, 2011 Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and properties.
Quan Wang +7 more
doaj +3 more sources
Ligand-Based Pharmacophore Modeling and Virtual Screening of RAD9 Inhibitors [PDF]
Journal of Chemistry, 2013 Human RAD9 is a key cell-cycle checkpoint protein that participates in DNA repair, activation of multiple cell cycle phase checkpoints, and apoptosis.
Nirmal K. Prasad +5 more
doaj +2 more sources
Evaluation of a Bayesian inference network for ligand-based virtual screening [PDF]
Journal of Cheminformatics, 2009 Background Bayesian inference networks enable the computation of the probability that an event will occur. They have been used previously to rank textual documents in order of decreasing relevance to a user-defined query.
Chen Beining +2 more
doaj +5 more sources
Impact of Ligand Protonation on Virtual Screening against β-Secretase (BACE1)
, 2016 Structure-based virtual screens were carried out against β-secretase (BACE1) to investigate the impact of ligand protonation on screening efficacy. A comparative evaluation of the performance and its dependence on ligand protonation states docking by ...
Tímea Polgár (2469415) +3 more
core +11 more sources
Ligand-Based Virtual Screening Based on the Graph Edit Distance. [PDF]
Int J Mol Sci, 2021 Chemical compounds can be represented as attributed graphs. An attributed graph is a mathematical model of an object composed of two types of representations: nodes and edges. Nodes are individual components, and edges are relations between these components. In this case, pharmacophore-type node descriptions are represented by nodes and chemical bounds
Rica E, Álvarez S, Serratosa F.
europepmc +4 more sources