Molecular Similarity
Comparative Molecular Similarity Indices Analysis of 1-(Naphthylalky1)-1H–imidazole Analogs with Antiepileptic Activity
... additional molecular fields, such as, the lipophillic and hydrogen bond ...the molecular atoms and the probe atoms, in order to avoid some of the inherent deficiencies arising from the Lennard-Jones and ...
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Impact of similarity threshold on the topology of molecular similarity networks and clustering outcomes
... analyze molecular similarity networks, but some of its findings demonstrated that the ACC could indicate changes in network ...the similarity threshold in metabolite networks can change the ...
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The Evaluation Of Molecular Similarity And Molecular Diversity Methods Using Biological Activity Data
... 3D similarity measures based on inter-atomic distances (17), with Briem and Lessel providing a more recent application in their extended comparison of virtual screening methods ...A similarity search is ...
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Predicting cancer-relevant proteins using an improved molecular similarity ensemble approach
... the similarity between the ligand set of a protein and that of a phenotype is very weak and protein- phenotype relationships can be inferred only with very careful statistical ...a Similarity Ensemble ...
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Combination of molecular similarity measures using data fusion
... several molecular properties and ...the similarity scores obtained in searches of a database containing mass, IR, and 1 H and 13 C NMR spectral data when one or more of the spectra are missing for a ...
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Bayesian inference network for molecular similarity searching using 2D fingerprints and multiple reference structures
... Second, the data fusion and nearest neighbor methods conducts an individual similarity search for each active reference structure, and then "fuses" the resulting similarity value[r] ...
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Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 2D fragment bit-strings
... To ensure that these results were not determined by the specific characteristics of the AIDS database and of the target structures that were used, a comparable series of experiments was carried out using 11607 structures ...
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Molecular similarity considerations in the licensing of orphan drugs
... Figure 1 plots the proportion of the expert assessors who judged a molecule-pair as being similar (Y-axis) against the computed fingerprint similarity score for that molecule-pair (X-axis). There is a well-marked ...
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3D QSAR STUDY OF BENZOTHIAZOLE DERIVATIVES AS p56lck INHIBITORS
... Comparative molecular field analysis and comparative molecular similarity indices analysis has a combination of reasonable molecular descriptors, statistical analysis and graphical ...
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Computational methods for prediction of in vitro effects of new chemical structures
... chemical similarity and machine-learning approaches in predicting the activity of the Tox21 dataset with high accuracy for a majority of the targets considered in the challenge ...from molecular ...
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Studies on Substituted Thienopyridine Carbonitriles as Src Inhibitors Using a Comprehensive In Silico Method
... comparative molecular field analysis, comparative molecular similarity indices analysis and three-dimensional quantitative structure-activity relationship and molecular docking of 45 ...
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An Improved Item based Collaborative Filtering Recommendation System
... classify similarity into direct similarity and indirect ...direct similarity is calculated by traditional cosine similarity, and the indirect similarity is used to transfer the ...
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New similarity measures for ligand-based virtual screening
... bit-strings similarity method has gained attention from researchers in chemoinformatics and especially in virtual screening (Abdo and Salim, 2010; Ahmed et ...in similarity calculations is not ...all ...
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Gene-expression analysis of adult-onset Still’s disease and systemic juvenile idiopathic arthritis is consistent with a continuum of a single disease entity
... In addition to having a similar clinical picture, evidence suggests that AOSD and SJIA are also comparable on a molecular level. Both conditions are characterized by acti- vation of the innate immune system, ...
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Reduced graphs and their applications in chemoinformatics.
... in similarity searching using a graph-matching ...the similarity between molecules containing such fragments. Similarity searches in the WOMBAT database (29) found that although this approach clearly ...
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Human Immunodeficiency Virus Type 1-Like DNA Sequences and Immunoreactive Viral Particles with Unique Association with Breast Cancer
... The molecular weight correlation of blood RAK antigen p160 with the pre- cursor of HIV-1 envelope proteins gp120 and gp41 strongly supports a viral origin of this ...
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New Insights About Aromaticity using Molecular Polarization, Molecular Quantum Similarity and Chemical Reactivity Descriptors Supported in the Density Functional Theory
... In the reference [107] is presented an analysis of the Potential Energy Surfaces (PES) for the reaction between masked o-benzo- quinone (MOB) and compound 6, indicating that this reaction takes place along of a mechanism ...
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Machine Learning Approach by Document Clustering using Probability of Word Occurrences
... and similarity measures to categorize the document to extract the ...three similarity measures to evaluate the ...spearman similarity yields a better result with an accuracy of ...
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Pseudo Similar Intuitionistic Fuzzy Matrices
... generalized inverse (g-inverse) of A. In [4], Kim and Roush have developed the theory of fuzzy matrices, under max min composition analogous to that of Boolean matrices. Cho [2] has discussed the consistency of fuzzy ...
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Sensitivity to relational similarity and object similarity in apes and children
... Figure 1. Experimental set-up for Phase 1 – Relational Similarity Only. Subjects saw a bait hidden in one of the three containers on the left box (Hiding Box 1), and they had to search among the containers on the ...
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