Results 11 to 20 of about 388,426 (349)
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 +3 more
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Ligand-based virtual screening using binary kernel discrimination [PDF]
, 2005 This paper discusses the use of a machine-learning technique called binary kernel discrimination (BKD) for virtual screening in drug- and pesticide-discovery programmes.
Beining Chen +14 more
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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 +1 more source
Similarity-based virtual screening using 2D fingerprints [PDF]
, 2006 This paper summarises recent work at the University of Sheffield on virtual screening methods that use 2D fingerprint measures of structural similarity. A detailed comparison of a large number of similarity coefficients demonstrates that the well-known ...
Willett, P.
core +1 more source
Virtual Screening with Gnina 1.0
Molecules, 2021 Virtual screening—predicting which compounds within a specified compound library bind to a target molecule, typically a protein—is a fundamental task in the field of drug discovery.
Jocelyn Sunseri, David Ryan Koes
doaj +1 more source
Journal of Cheminformatics, 2010 Background Virtual screening of small molecules using molecular docking has become an important tool in drug discovery. However, large scale virtual screening is time demanding and usually requires dedicated computer clusters.
Abreu Rui MV +3 more
doaj +1 more source
A Novel Scoring Based Distributed Protein Docking Application to Improve Enrichment [PDF]
, 2015 Molecular docking is a computational technique which predicts the binding energy and the preferred binding mode of a ligand to a protein target. Virtual screening is a tool which uses docking to investigate large chemical libraries to identify ligands ...
Merrill, Stephen +4 more
core +2 more sources
A Ligand-Based Virtual Screening Method Using Direct Quantification of Generalization Ability
Molecules, 2019 Machine learning plays an important role in ligand-based virtual screening. However, conventional machine learning approaches tend to be inefficient when dealing with such problems where the data are imbalanced and features describing the chemical ...
Weixing Dai, Dianjing Guo
doaj +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
In-silico Predictive Mutagenicity Model Generation Using Supervised Learning Approaches [PDF]
, 2011 With the advent of High Throughput Screening techniques, it is feasible to filter possible leads from a mammoth chemical space that can act against a particular target and inhibit its action.
Abhik Seal +4 more
core +2 more sources