Dataset Information

A geometric clustering algorithm with applications to structural data.

ABSTRACT: An important feature of structural data, especially those from structural determination and protein-ligand docking programs, is that their distribution could be mostly uniform. Traditional clustering algorithms developed specifically for nonuniformly distributed data may not be adequate for their classification. Here we present a geometric partitional algorithm that could be applied to both uniformly and nonuniformly distributed data. The algorithm is a top-down approach that recursively selects the outliers as the seeds to form new clusters until all the structures within a cluster satisfy a classification criterion. The algorithm has been evaluated on a diverse set of real structural data and six sets of test data. The results show that it is superior to the previous algorithms for the clustering of structural data and is similar to or better than them for the classification of the test data. The algorithm should be especially useful for the identification of the best but minor clusters and for speeding up an iterative process widely used in NMR structure determination.

SUBMITTER: Xu S

PROVIDER: S-EPMC4425229 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

A geometric clustering algorithm with applications to structural data.

Xu Shutan S Zou Shuxue S Wang Lincong L

Journal of computational biology : a journal of computational molecular cell biology 20141217 5

An important feature of structural data, especially those from structural determination and protein-ligand docking programs, is that their distribution could be mostly uniform. Traditional clustering algorithms developed specifically for nonuniformly distributed data may not be adequate for their classification. Here we present a geometric partitional algorithm that could be applied to both uniformly and nonuniformly distributed data. The algorithm is a top-down approach that recursively selects ...[more]

PMID: 25517067

Similar Datasets

Project description:BACKGROUND:As societies become more complex, larger populations suffer from insomnia. In 2014, the US Centers for Disease Control and Prevention declared that sleep disorders should be dealt with as a public health epidemic. However, it is hard to provide adequate treatment for each insomnia sufferer, since various behavioral characteristics influence symptoms of insomnia collectively. OBJECTIVE:We aim to develop a neural-net based unsupervised user clustering method towards insomnia sufferers in order to clarify the unique traits for each derived groups. Unlike the current diagnosis of insomnia that requires qualitative analysis from interview results, the classification of individuals with insomnia by using various information modalities from smart bands and neural-nets can provide better insight into insomnia treatments. METHODS:This study, as part of the precision psychiatry initiative, is based on a smart band experiment conducted over 6 weeks on individuals with insomnia. During the experiment period, a total of 42 participants (19 male; average age 22.00 [SD 2.79]) from a large university wore smart bands 24/7, and 3 modalities were collected and examined: sleep patterns, daily activities, and personal demographics. We considered the consecutive daily information as a form of images, learned the latent variables of the images via a convolutional autoencoder (CAE), and clustered and labeled the input images based on the derived features. We then converted consecutive daily information into a sequence of the labels for each subject and finally clustered the people with insomnia based on their predominant labels. RESULTS:Our method identified 5 new insomnia-activity clusters of participants that conventional methods have not recognized, and significant differences in sleep and behavioral characteristics were shown among groups (analysis of variance on rank: F4,37=2.36, P=.07 for the sleep_min feature; F4,37=9.05, P<.001 for sleep_efficiency; F4,37=8.16, P<.001 for active_calorie; F4,37=6.53, P<.001 for walks; and F4,37=3.51, P=.02 for stairs). Analyzing the consecutive data through a CAE and clustering could reveal intricate connections between insomnia and various everyday activity markers. CONCLUSIONS:Our research suggests that unsupervised learning allows health practitioners to devise precise and tailored interventions at the level of data-guided user clusters (ie, precision psychiatry), which could be a novel solution to treating insomnia and other mental disorders.

Dataset Information

A geometric clustering algorithm with applications to structural data.

Publications

A geometric clustering algorithm with applications to structural data.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure