Five Years of the KNIME Vernalis Cheminformatics Community Contribution.
Ontology highlight
ABSTRACT:
SUBMITTER: Roughley SD
PROVIDER: S-EPMC8206202 | biostudies-literature |
REPOSITORIES: biostudies-literature
Similar Datasets
Project description:BACKGROUND: Cheminformaticians have to routinely process and analyse libraries of small molecules. Among other things, that includes the standardization of molecules, calculation of various descriptors, visualisation of molecular structures, and downstream analysis. For this purpose, scientific workflow platforms such as the Konstanz Information Miner can be used if provided with the right plug-in. A workflow-based cheminformatics tool provides the advantage of ease-of-use and interoperability between complementary cheminformatics packages within the same framework, hence facilitating the analysis process. RESULTS: KNIME-CDK comprises functions for molecule conversion to/from common formats, generation of signatures, fingerprints, and molecular properties. It is based on the Chemistry Development Toolkit and uses the Chemical Markup Language for persistence. A comparison with the cheminformatics plug-in RDKit shows that KNIME-CDK supports a similar range of chemical classes and adds new functionality to the framework. We describe the design and integration of the plug-in, and demonstrate the usage of the nodes on ChEBI, a library of small molecules of biological interest. CONCLUSIONS: KNIME-CDK is an open-source plug-in for the Konstanz Information Miner, a free workflow platform. KNIME-CDK is build on top of the open-source Chemistry Development Toolkit and allows for efficient cross-vendor structural cheminformatics. Its ease-of-use and modularity enables researchers to automate routine tasks and data analysis, bringing complimentary cheminformatics functionality to the workflow environment.
| S-EPMC3765822 | biostudies-literature
Project description:Bacteria play a key role in freshwater biogeochemical cycling, but long-term trends in freshwater bacterial community composition and dynamics are not yet well characterized. We used a multiyear time series of 16S rRNA gene amplicon sequencing data from eight bog lakes to census the freshwater bacterial community and observe annual and seasonal trends in abundance. The sites that we studied encompassed a range of water column mixing frequencies, which we hypothesized would be associated with trends in alpha and beta diversity. Each lake and layer contained a distinct bacterial community, with distinct levels of richness and indicator taxa that likely reflected the environmental conditions of each lake type sampled, including Actinobacteria in polymictic lakes (i.e., lakes with multiple mixing events per year), Methylophilales in dimictic lakes (lakes with two mixing events per year, usually in spring and fall), and "Candidatus Omnitrophica" in meromictic lakes (lakes with no recorded mixing events). The community present during each year at each site was also surprisingly unique. Despite unexpected interannual variability in community composition, we detected a core community of taxa found in all lakes and layers, including Actinobacteria tribe acI-B2 and Betaprotobacteria lineage PnecC. Although trends in abundance did not repeat annually, each freshwater lineage within the communities had a consistent lifestyle, defined by persistence, abundance, and variability. The results of our analysis emphasize the importance of long-term multisite observations, as analyzing only a single year of data or one lake would not have allowed us to describe the dynamics and composition of these freshwater bacterial communities to the extent presented here. IMPORTANCE Lakes are excellent systems for investigating bacterial community dynamics because they have clear boundaries and strong environmental gradients. The results of our research demonstrate that bacterial community composition varies by year, a finding which likely applies to other ecosystems and has implications for study design and interpretation. Understanding the drivers and controls of bacterial communities on long time scales would improve both our knowledge of fundamental properties of bacterial communities and our ability to predict community states. In this specific ecosystem, bog lakes play a disproportionately large role in global carbon cycling, and the information presented here may ultimately help refine carbon budgets for these lakes. Finally, all data and code in this study are publicly available. We hope that this will serve as a resource for anyone seeking to answer their own microbial ecology questions using a multiyear time series.
| S-EPMC5489657 | biostudies-literature
Project description:Scratch is a programming environment and an online community where young people can create, share, learn, and communicate. In collaboration with the Scratch Team at MIT, we created a longitudinal dataset of public activity in the Scratch online community during its first five years (2007-2012). The dataset comprises 32 tables with information on more than 1 million Scratch users, nearly 2 million Scratch projects, more than 10 million comments, more than 30 million visits to Scratch projects, and more. To help researchers understand this dataset, and to establish the validity of the data, we also include the source code of every version of the software that operated the website, as well as the software used to generate this dataset. We believe this is the largest and most comprehensive downloadable dataset of youth programming artifacts and communication.
| S-EPMC5283066 | biostudies-literature
Project description:Genomic time series from experimental evolution studies and ancient DNA datasets offer us a chance to directly observe the interplay of various evolutionary forces. We show how the genome-wide variance in allele frequency change between two time points can be decomposed into the contributions of gene flow, genetic drift, and linked selection. In closed populations, the contribution of linked selection is identifiable because it creates covariances between time intervals, and genetic drift does not. However, repeated gene flow between populations can also produce directionality in allele frequency change, creating covariances. We show how to accurately separate the fraction of variance in allele frequency change due to admixture and linked selection in a population receiving gene flow. We use two human ancient DNA datasets, spanning around 5,000 y, as time transects to quantify the contributions to the genome-wide variance in allele frequency change. We find that a large fraction of genome-wide change is due to gene flow. In both cases, after correcting for known major gene flow events, we do not observe a signal of genome-wide linked selection. Thus despite the known role of selection in shaping long-term polymorphism levels, and an increasing number of examples of strong selection on single loci and polygenic scores from ancient DNA, it appears to be gene flow and drift, and not selection, that are the main determinants of recent genome-wide allele frequency change. Our approach should be applicable to the growing number of contemporary and ancient temporal population genomics datasets.
| S-EPMC10907250 | biostudies-literature
Project description:The aim of this study was to examine the perceptions, motivations and wellbeing impacts for volunteers and contributors to Broadstairs Folk Week. The study utilised questionnaires with a mix of quantitative and qualitative measures, within a single cohort (n = 152). Analysis was conducted using IBM SPSS 24 to produce descriptive statistics, and cross-tabulations were used to interrogate key variables. NVivo 11 software was used to analyse qualitative comments. A thematic analysis (thematic development) approach further identified codes and themes that fitted well with the Five Ways to Wellbeing (Aked, J., Marks, N., Cordon, C. and Thompson, S. (2008). Five ways to wellbeing: a report presented to the Foresight Project on communicating the evidence base for improving people's well-being, New Economics Foundation. Retrieved from https://b.3cdn.net/nefoundation/8984c5089d5c2285ee_t4m6bhqq5.pdf). Findings demonstrate that older-adult festival volunteers had a higher sense of subjective wellbeing prior to the festival than might ordinarily be expected in a similar group. Participants reported their sense of wellbeing increased during the festival. The Five Ways to Wellbeing model is suggested as a useful way to frame the results, linking a sense of 'connection' and 'giving' as participant motivators. This paper argues that festival volunteers derive personal benefits, including sense of connection and reciprocity, and access to resources with potential health and wellbeing benefits. This may be beneficial to the public health agenda of community development, reducing isolation and supporting healthy ageing.Supplementary informationThe online version contains supplementary material available at 10.1007/s42413-021-00154-2.
| S-EPMC8628286 | biostudies-literature
Project description:The past five years have seen many scientific and biological discoveries made through the experimental design of genome-wide association studies (GWASs). These studies were aimed at detecting variants at genomic loci that are associated with complex traits in the population and, in particular, at detecting associations between common single-nucleotide polymorphisms (SNPs) and common diseases such as heart disease, diabetes, auto-immune diseases, and psychiatric disorders. We start by giving a number of quotes from scientists and journalists about perceived problems with GWASs. We will then briefly give the history of GWASs and focus on the discoveries made through this experimental design, what those discoveries tell us and do not tell us about the genetics and biology of complex traits, and what immediate utility has come out of these studies. Rather than giving an exhaustive review of all reported findings for all diseases and other complex traits, we focus on the results for auto-immune diseases and metabolic diseases. We return to the perceived failure or disappointment about GWASs in the concluding section.
| S-EPMC3257326 | biostudies-literature
Project description:Parvoviruses, infecting vertebrates and invertebrates, are a family of single-stranded DNA viruses with small, non-enveloped capsids with T = 1 icosahedral symmetry. A quarter of a century after the first parvovirus capsid structure was published, approximately 100 additional structures have been analyzed. This first structure was that of Canine Parvovirus, and it initiated the practice of structure-to-function correlation for the family. Despite high diversity in the capsid viral protein (VP) sequence, the structural topologies of all parvoviral capsids are conserved. However, surface loops inserted between the core secondary structure elements vary in conformation that enables the assembly of unique capsid surface morphologies within individual genera. These variations enable each virus to establish host niches by allowing host receptor attachment, specific tissue tropism, and antigenic diversity. This review focuses on the diversity among the parvoviruses with respect to the transcriptional strategy of the encoded VPs, the advances in capsid structure-function annotation, and therapeutic developments facilitated by the available structures.
| S-EPMC6521121 | biostudies-literature