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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Open-source platform to benchmark fingerprints for ligand-based virtual screening
... The concept of molecular similarity is often used in the context of ligand-based virtual screening (VS) to use known actives to find new molecules to test [1]. Molecular similarity is also ...
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Ligand Based Virtual Screening to Identify Potential Anti Cancer Ligands Similar to Withaferin A Targeting Indoleamine 2,3-Dioxygenase
... for potential inhibitors amongst the 33 compounds found through Ligand based virtual screening, targeting IDO active sites. Docking between receptor and ligands database in .sdf format was ...
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Ligand-based virtual screening interface between PyMOL and LiSiCA
... 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 the ...
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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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An enhancement of bayesian inference network for ligand-based virtual screening using features selection
... Similarity based Virtual Screening (VS) deals with a large amount of data containing irrelevant and/or redundant fragments or ...similarity based VS has received noticeable attention of the ...
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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
... computational screening method like virtual High throughput Screening (HTS) is widely applied and used by many researchers to save wet lab economy and time ...In Ligand Based ...
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Condorcet and borda count fusion method for ligand-based virtual screening
... first screening system was based on the Tanimoto (TAN) coefficient, which has been used in ligand-based virtual screening for many years and is now considered a reference ...was ...
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A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening
... a ligand molecule and its recep- tor ...in ligand-based virtual screening to look for small molecules similar to known inhibitors and natural substrates ...
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Implementing relevance feedback in ligand-based virtual screening using bayesian inference network
... similarity-based virtual screening has received noticeable attention from researchers in the chemoinformatics ...BIN, based on a single active reference structure, to form a set of active ...
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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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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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New similarity measures for ligand-based virtual screening
... in ligand-based virtual screening, more effort needs to be provided to help accelerate the drug discovery process and some of its major pitfalls and challenges that still need to be solved in ...
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Fusing similarity rankings in ligand-based virtual screening.
... similarity-based virtual screening ...a screening search if it occurred in the top-1% of the ranking after the database had been ranked in order of decreasing similarity with the reference ...
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QSAR study and rustic ligand-based virtual screening in a search for aminooxadiazole derivatives as PIM1 inhibitors
... compounds based on physico- chemical descriptors using several chemometric methods such as genetic functional algorithm for variable selec- tion GFA, multiple linear regression MLR and non-linear regression MNLR ...
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4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening
... In a comprehensive study, Venkatraman et al. [21] investigated the performance of different 2D and 3D methods on a wide range of pharmaceutically relevant targets. The results of the study underpin the predomi- nant ...
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Evaluation of a Bayesian inference network for ligand-based virtual screening
... of virtual screening methods [34- ...being based on the pair-wise Tanim- oto similarities calculated using the standard Unity 2D fingerprint (available from Tripos ...
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Identification of Potent Inhibitors against Potential Drug Target for Schizophrenia Trough Virtual Screening Approach Hifza Saleem*, Sadaf Munir*, Ammara Mumtaz*, Dr.Roshan Ali**, Dr. Ayesha Maqbool, Danish Malik, Muhammad Abubakar Sideeq, Fatima Shamas
... as ligand based virtual ...for virtual screening based on target. For ligand based virtual screening ZINC 15 database was ...protein ligand ...
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