[PDF] Top 20 Similarity-based virtual screening using 2D fingerprints
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Similarity-based virtual screening using 2D fingerprints
... of similarity (or conversely, the distance or dissimilarity) between two objects, each characterised by some number of attributes or descriptors, and there is thus a very extensive literature describing ... See full document
19
New similarity measures for ligand-based virtual screening
... ligand-based virtual screening, especially on similarity-based virtual screening using 2D fingerprint representations of molecular ...The 2D ... See full document
55
An algorithm for similarity based virtual screening
... The virtual screening methods and techniques become one of the important and sophisticated ways of drug discovery, and molecules clustering, they are many methods proposed and applied in virtual ... See full document
6
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
... Similog fingerprints yielding consistently poorer recall ...are based on the encoding of the occurrences, rather than the incidences, of substructural fragments in a molecule, yielding an integer vector ... See full document
22
Multiple search methods for similarity-based virtual screening: analysis of search overlap and precision
... the similarity measure components are quite closely related to each other; thus the Tanimoto and cosine coefficients are known to give very similar (though not monotonic) rankings [22], and the Unity and Daylight ... See full document
16
Ligand-based virtual screening using binary kernel discrimination
... is based on the number of bit positions at which two binary strings differ, ...to virtual screening, and has been used for all of the experiments reported thus ...(or similarity) between the ... See full document
18
Effectiveness of 2D fingerprints for scaffold hopping
... of virtual screening methods is inherently complex given the many variables that can affect the results, such as the choice of structure representation, of reference structure, of biological activity, of ... See full document
18
A tree-based method for the rapid screening of chemical fingerprints
... fast screening methods for identifying the molecules that are most likely to have an effect on a given ...initial screening method presents itself, namely to identify the molecules which are similar to this ... See full document
10
Enhancing the effectiveness of ligand-based virtual screening using data fusion
... the virtual-screening context, medicinal chemists’ principal concern is to determine whether or not a molecule should be considered for further analysis, rather than the magnitudes of the scores associated ... See full document
20
Ligand-based virtual screening using a genetic algorithm with data fusion
... of similarity searching [18] and used to combine multiple runs of ligand-protein docking programs and multiple clusterings of a given dataset [19, ...for similarity searching, the sensors that are combined ... See full document
17
Implementing relevance feedback in ligand-based virtual screening using bayesian inference network
... In Figure 1, the percentage of active compounds in different data sets has been plotted as a function of its ranks (i.e., the part of the ranked list in which it would occur during a conventional BIN similarity ... See full document
8
An enhancement of bayesian inference network for ligand-based virtual screening using features selection
... obtained using three different similarity based screening ...first screening system was based on the tanimoto (TAN) coefficient which has been used for ligand-based ... See full document
6
Fragment reweighting in ligand-based virtual screening
... Molecular Similarity, begins with an overview of computer representations of chemical structures and various types of searching mechanisms offered by chemical information ...molecular similarity searching ... See full document
49
Combining structure-based pharmacophore modeling, virtual screening, and in silico ADMET analysis to discover novel tetrahydro-quinoline based pyruvate kinase isozyme M2 activators with antitumor activity
... A 2D diagram showing various interactions, such as hydrogen bonds, atomic charge interactions, and Pi-sigma interactions between the surrounding residues and the ligand, was also ...pairwise similarity was ... See full document
16
Ligand Based Virtual Screening to Identify Potential Anti Cancer Ligands Similar to Withaferin A Targeting Indoleamine 2,3-Dioxygenase
... activity using computational approaches. In this present study, a Ligand based virtual screening with a threshold of >50% similarity was performed, based on the structure of ... See full document
7
Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases
... asymmetric similarity in the types of active structures retrieved for each of these pairs of ...in using both methods in a complementary fashion when carrying out virtual screening on ... See full document
28
Fusing similarity rankings in ligand-based virtual screening.
... for similarity-based virtual screening ...and similarity searches with five different similarity coefficients and five different types of fingerprint, ...different ... See full document
8
Feature optimization in high dimensional chemical space: statistical and data mining solutions
... the virtual screen- ing process. This study emphasized that screening car- ried out with a reduced number of descriptors resulted in increased ...protein. Using this method along with other methods ... See full document
7
Structure-Based Design of Inhibitors Against Maltosyltransferase Glge
... It is part of a previously unrecognized four step a-glucan pathway that converts the disaccharide trehalose into a-glucan polysaccharide which is a component of the extracellular a-glucan capsule of Mtb, important for ... See full document
9
2D Image Projection in Teleoperation System Using Virtual Reality
... Virtual buttons are used without a physical mock-upto make the virtual reality flight simulator independent of the aircraft ...classic virtual hand metaphor is employedto interact with the ... See full document
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