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
VSFlow: an open-source ligand-based virtual screening tool [PDF]
, 2022 Ligand-based virtual screening is a widespread method in modern drug design. It allows for a rapid screening of large compound databases in order to identify similar structures.
Paul, Czodrowski +5 more
core +1 more source
Shape-Aware Synthon Search (SASS) for virtual screening of synthon-based chemical spaces [PDF]
, 2023 Virtual screening of large-scale chemical libraries has become increasingly useful for identifying high-quality candidates for drug discovery. While it is possible to exhaustively screen chemical spaces that number on the order of billions, indirect ...
Chen, Cheng, Paul, Beroza
core +1 more source
Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis [PDF]
, 2022 The ligand screening process, in which an optimal ligand for a reaction of interest is identified from an enormous and diverse set of candidate molecules, is of particular importance in the development of transition metal catalysis.
Satoshi, Maeda +2 more
core +2 more sources
Fuzzy virtual ligands for virtual screening [PDF]
, 2009 A new method to bridge the gap between ligand and receptor-based methods in virtual screening (VS) is presented. We introduce a structure-derived virtual ligand (VL) model as an extension to a previously published pseudo-ligand technique [1]: LIQUID [2 ...
Löwer, Martin +7 more
core +1 more source
Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]
, 2011 Background: 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 ...
Angioni, Carlo +25 more
core +2 more sources
Comparative analysis of virtual screening approaches in the search for novel EphA2 receptor antagonists [PDF]
, 2015 The EphA2 receptor and its ephrin-A1 ligand form a key cell communication system, which has been found overexpressed in many cancer types and involved in tumor growth.
PALA, Daniele +16 more
core +1 more source
Optimal decision-making in high-throughput virtual screening pipelines
Patterns, 2023 Summary: The need for efficient computational screening of molecular candidates that possess desired properties frequently arises in various scientific and engineering problems, including drug discovery and materials design.
Hyun-Myung Woo +6 more
doaj +1 more source
Huli yanjiu, 2023 This study introduced the application status of screening tools based on virtual reality technology in the elderly with mild cognitive impairment at home and abroad，and analyzed the advantages and disadvantages of screening tools based on virtual reality
LI Yucan +6 more
doaj
Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening
Molecules, 2019 Large-scale virtual screening of boronic acid derivatives was performed to identify nonpeptidic covalent inhibitors of the β5i subunit of the immunoproteasome. A hierarchical virtual screening cascade including noncovalent and covalent docking steps
Andrea Scarpino +7 more
doaj +1 more source