Clustering Algorithms

Hartigan, John; Spath, Helmut; Ryzin, John Van

doi:10.2307/3151350

Cited by 718 publications

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“…Then the compounds were clustered according to their 2D structural features by the leader algorithm [33] as implemented in DAIM [24] and using a Tanimoto coefficient of 0.995 as similarity threshold (note that a high threshold value was used to weed out only the compounds that were very similar to each other as the docking approach employed in this study is very efficient). The compound with the highest similarity to all other molecules in the same cluster was used for docking into the binding site.…”

Section: Preparation Of the Library Of Compoundsmentioning

confidence: 99%

Discovery of Plasmepsin Inhibitors by Fragment‐Based Docking and Consensus Scoring

Friedman

Caflisch

2009

ChemMedChem

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Plasmepsins (PMs) are essential proteases of the plasmodia parasites and are therefore promising targets for developing drugs against malaria. We have discovered six inhibitors of PM II by high‐throughput fragment‐based docking of a diversity set of ∼40 000 molecules, and consensus scoring with force field energy functions. Using the common scaffold of the three most active inhibitors (IC50=2–5 μM), another seven inhibitors were identified by substructure search. Furthermore, these 13 inhibitors belong to at least three different classes of compounds. The in silico approach was very effective since a total of 13 active compounds were discovered by testing only 59 molecules in an enzymatic assay. This hit rate is about one to two orders of magnitude higher than those reported for medium‐ and high‐throughput screening techniques in vitro. Interestingly, one of the inhibitors identified by docking was halofantrine, an antimalarial drug of unknown mechanism. Explicit water molecular dynamics simulations were used to discriminate between two putative binding modes of halofantrine in PM II.

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Section: Preparation Of the Library Of Compoundsmentioning

confidence: 99%

Discovery of Plasmepsin Inhibitors by Fragment‐Based Docking and Consensus Scoring

Friedman

Caflisch

2009

ChemMedChem

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“…There was an 83.13% agreement of case classification between the two clustering algorithms. Finally, to further evaluate the three-cluster solution K-Means cluster analysis (Hartigan, 1975) was used. Using SIAS scores and appraisal ratings as initial cluster centers, a three-cluster solution was specified and supported.…”

Section: Nih-pa Author Manuscriptmentioning

confidence: 99%

Social anxiety and disinhibition: An analysis of curiosity and social rank appraisals, approach–avoidance conflicts, and disruptive risk-taking behavior

Kashdan

Elhai

Breen

2008

Journal of Anxiety Disorders

109

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We examined how social anxiety is related to appraisals for various disinhibited behaviors and sought to identify potential subgroups of socially anxious people. College students completed trait measures and appraised disinhibited behaviors on their potential for threat, opportunity to satisfy curiosity, and ability to enhance social status. Three months later, participants were asked to report on their frequency of disinhibited behaviors since the initial assessment. People with greater social anxiety demonstrated frequent approach-avoidance conflicts -co-existing recognition of threats and rewards -about social interactions and disinhibited behaviors. Even when asked about the activity most likely to be avoided, participants with greater social anxiety evaluated these as having potential to satisfy curiosity and advance their social status. Three qualitatively different groups of people were identified based on social anxiety tendencies and approach-avoidance appraisal patterns. Groups differed on the degree of approach-avoidance conflicts, measures of psychological and social wellbeing, and frequency of social interactions and disinhibited behaviors. Moderately socially anxious people who were approach oriented reported the most difficulties. Results suggest that social anxiety is associated with tension between competing desires to avoid anxiety and explore. However, there appears to be important variability in the regulatory orientation, behavior, and well-being of socially anxious people. Conclusions about the nature of social anxiety may be compromised by not attending to existing differences in self-regulatory orientation and strategies.Keywords social anxiety; emotion regulation; curiosity; social rank; sexual activity; aggression; substance abuse One of the core components of social anxiety is an approach-avoidance conflict between wanting to make a good impression and form relationships with other people yet wanting to avoid exposure to negative evaluation (Clark & Wells, 1995;Gilbert, 2001;Kashdan, 2007; Contact Author: Todd B. Kashdan, Department of Psychology, MS 3F5, George Mason University, Fairfax, VA 22030, Email: E-mail: tkashdan@gmu.edu, Office Phone : 703-993-9486, Fax: 703-993-1359, website: http://mason.gmu.edu/∼tkashdan. Publisher's Disclaimer: This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final citable form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. NIH Public Access NIH-PA Author ManuscriptNIH-PA Author Manuscript NIH-PA Author ManuscriptRapee & . The motivation to avoid negative evaluation leads many socially anxious people to avoid or escape social situations. Most work on social anxiety has focused on over-regula...

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“…The final objective of the analysis is to obtain clusters as distinct as possible by minimizing variability in platelet aggregation response within clusters and to maximize variability between clusters. 26 Therefore, we compared demographic and metabolic characteristics of the three clusters by analysis of variance one-way with Scheffè post hoc test, or cross-tabulation with Pearson's w 2 . Then, a discriminant analysis of age, gender and metabolic profiles of clusters was performed.…”

Section: Analytic Approachmentioning

confidence: 99%

Relationship between metabolic syndrome and platelet responsiveness to leptin in overweight and obese patients

et al. 2006

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Objective: To verify whether platelet responsiveness to leptin is associated with metabolic syndrome risk factors. Design: Cross-sectional study. Subjects: We studied 169 consecutive patients, mean age ¼ 43.679.9 years, with overweight (N ¼ 57) or obesity (N ¼ 112). Measurements: Cluster analysis was used to generate three clusters based on platelet responsiveness to increasing doses of leptin. Profiles of metabolic syndrome risk factors of the three clusters were compared by discriminant analysis. Results: Platelet responsiveness to leptin was absent in cluster 1, whereas cluster 3 had the greatest platelet aggregation response to leptin pre-incubation. Plasma leptin levels significantly decreased from cluster 1 to cluster 3 in both gender. Patients in cluster 2 had an intermediate profile of leptin responsiveness. Highest body mass index (BMI) values were more frequent in non-responders, whereas the prevalence of high waist circumference, as well as hypertriglyceridemia and hypertension, increased with increasing responsiveness to leptin from cluster 1 to cluster 3. Pattern of metabolic syndrome risk factors qualified as group specific in 69.0% of the cluster 1, 54.9% of the cluster 2 and 55.8% of the cluster 3. Circulating leptin, waist circumference, plasma triglycerides and BMI defined distinctive patterns of metabolic syndrome risk factors in the clusters. Conclusions: In overweight and obese outpatients, metabolic syndrome risk factors parallel to some extent platelet responsiveness to leptin. Such a correlation involves plasma leptin levels, waist circumference, plasma triglycerides and BMI, and may contribute to the excess risk of cardiovascular events in overweight and obese patients.

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Clustering Algorithms

Cited by 718 publications

References 0 publications

Discovery of Plasmepsin Inhibitors by Fragment‐Based Docking and Consensus Scoring

Discovery of Plasmepsin Inhibitors by Fragment‐Based Docking and Consensus Scoring

Social anxiety and disinhibition: An analysis of curiosity and social rank appraisals, approach–avoidance conflicts, and disruptive risk-taking behavior

Relationship between metabolic syndrome and platelet responsiveness to leptin in overweight and obese patients

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