Ligand Based Virtual Screening
Fragment reweighting in ligand-based virtual screening
... in Ligand-based virtual ...coefficient based on mutual dependence between fragments, while the last approach is combination of first two ...
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Consensus queries in ligand-based virtual screening experiments
... In ligand-based virtual screening experiments, a known active ligand is used in similarity searches to find putative active compounds for the same protein ...than screening using ...
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Fusing similarity rankings in ligand-based virtual screening.
... Summary and outlook Similarity searching is one of the most widely used methods for ligand-based virtual screening. A range of different types of similarity measure are available for this ...
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New similarity measures for ligand-based virtual screening
... ,the ligand-based virtual similarity methods have been under development for decades, and the ligand-based virtual screening field still needs more ...
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Evaluation of a Bayesian inference network for ligand-based virtual screening
... for virtual screening is similarity ...for ligand-based virtual screening and compare its screening performance with a conventional, Tanimoto-based searching ...
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Evaluation of machine-learning methods for ligand-based virtual screening
... structure-based virtual screening for lead discovery programmes in the pharmaceutical ...when ligand-based virtual screening can be of value; here, we have summarised some ...
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Ligand-based virtual screening interface between PyMOL and LiSiCA
... Abstract Ligand-based virtual screening of large small-molecule databases is an important step in the early stages of drug ...is based on the similarity principle and is used to reduce ...
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Evaluation of a Bayesian inference network for ligand-based virtual screening
... for virtual screening is similarity ...for ligand-based virtual screening and compare its screening performance with a conventional, Tanimoto-based searching ...
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Evaluation of machine-learning methods for ligand-based virtual screening
... structure-based virtual screening for lead discovery programmes in the pharmaceutical ...when ligand-based virtual screening can be of value; here, we have summarised some ...
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Ligand-based virtual screening using binary kernel discrimination
... for ligand-based virtual screening when heterogeneous sets of both active and inactive molecules are available for use as training ...a virtual screening ...similarity- ...
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Ligand-based virtual screening using a genetic algorithm with data fusion
... is based on the use of a genetic algorithm (GA), with the resulting sets of weights proving to be more effective for ligand-based virtual screening than existing ...
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Open-source platform to benchmark fingerprints for ligand-based virtual screening
... for ligand-based virtual screening Sereina Riniker † and Gregory A Landrum *† Abstract Similarity-search methods using molecular fingerprints are an important tool for ...
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Enhancing the effectiveness of ligand-based virtual screening using data fusion
... for ligand-based virtual screening, by combining the results of two or more screening ...individual screening method; more generally, when averaged over large numbers of ...
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Ligand based Virtual screening on natural compounds for discovering active ligands
... Ligand Based Virtual screening (LBVS) methods have emerged as an adaptive response to massive throughput synthesis and screening ...technologies. Based on the ...
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Condorcet and borda count fusion method for ligand-based virtual screening
... Abstract Background: It is known that any individual similarity measure will not always give the best recall of active molecule structure for all types of activity classes. Recently, the effectiveness of ...
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Enhancing the effectiveness of ligand-based virtual screening using data fusion
... for ligand-based virtual screening, by combining the results of two or more screening ...individual screening method; more generally, when averaged over large numbers of ...
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An enhancement of bayesian inference network for ligand-based virtual screening using features selection
... for ligand- based virtual screening. Simulated virtual screening experiments with MDDR data sets showed that the proposed techniques described here provide simple ways of ...
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Implementing relevance feedback in ligand-based virtual screening using bayesian inference network
... in Ligand-Based Virtual Screening using Bayesian Inference network AmmAr ABdo, 1,2 nAomIe SALIm, 1 and ALI Ahmed 1 recently, the use of the Bayesian network as an alternative to existing tools ...
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QSAR study and rustic ligand-based virtual screening in a search for aminooxadiazole derivatives as PIM1 inhibitors
... Finally, we combined a machine learning approach using unambiguous MLR-QSAR model with PubChem database filtering concept to provide a rustic ligand- based virtual screening protocol. As a ...
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A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening
... descriptor based similarity, common molecular fragments, graph matching and 3D methods such as shape ...throughput ligand-based virtual screening, we sought to exploit the information ...
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