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HTS navigator: freely accessible cheminformatics software for analyzing high-throughput screening data
2013
Computer applications in the biosciences : CABIOS
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We report on the development of the high-throughput screening (HTS) Navigator software to analyze and visualize the results of HTS of chemical libraries. ...
The software is freely available for academic laboratories. ...
Network-MLSCN) conducting high-throughput screening (HTS) comes the need for processing HTS results efficiently. ...
doi:10.1093/bioinformatics/btt718
pmid:24376084
pmcid:PMC3928525
fatcat:hm3bxz5ug5a45gusenroj5hr7m
HTS navigator: freely accessible cheminformatics software for analyzing high-throughput screening data
2014
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Summary: We report on the development of the high-throughput screening (HTS) Navigator software to analyze and visualize the results of HTS of chemical libraries. ...
The software is freely available for academic laboratories. ...
Network-MLSCN) conducting high-throughput screening (HTS) comes the need for processing HTS results efficiently. ...
doi:10.17615/a39s-h534
fatcat:tohssyuxszg2pmopxncoccefty
Fishing out the signal in polypharmacological high-throughput screening data using novel navigator cheminformatics software
2014
Journal of Cheminformatics
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We have developed the freely-accessible HTS Navigator software to enable and facilitate the processing and analysis of polypharmacological HTS data. ...
Thus, prospective drug discovery studies often start by testing large compound libraries in multiple and diverse High-Throughput Screening (HTS) assays. ...
We have developed the freely-accessible HTS Navigator software to enable and facilitate the processing and analysis of polypharmacological HTS data. ...
doi:10.1186/1758-2946-6-s1-p14
pmcid:PMC3980057
fatcat:wmbwsgudgvgjfovrs3qn7pxh4q
Advances in Cheminformatics Methodologies and Infrastructure to Support the Data Mining of Large, Heterogeneous Chemical Datasets
2010
Current Computer - Aided Drug Design
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Equally important is the ability for non-experts to access and utilize state of the art cheminformatics method and models. ...
Given that the above work is applicable to arbitrary types of cheminformatics problems, we also present some case studies related to virtual screening for anti-malarials and predictions of anti-cancer ...
Jean-Claude Bradley for synthesizing the Ugi products identified in our docking procedure and Prof. Philip Rosenthal (UCSF) for performing the assays. ...
doi:10.2174/157340910790980115
pmid:20370695
fatcat:5qjtgrpemnbkfjlzmrvgrev5le
Formalization, Annotation and Analysis of Diverse Drug and Probe Screening Assay Datasets Using the BioAssay Ontology (BAO)
2012
PLoS ONE
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Huge amounts of high-throughput screening (HTS) data for probe and drug development projects are being generated in the pharmaceutical industry and more recently in the public sector. ...
We used BAO to annotate assays from the largest public HTS data repository, PubChem, and demonstrate its utility to categorize and analyze diverse HTS results from numerous experiments. ...
Introduction High-throughput screening (HTS) has become the most common approach to identify starting points for the development of novel drugs [1] . ...
doi:10.1371/journal.pone.0049198
pmid:23155465
pmcid:PMC3498356
fatcat:u5ez2f43fzbkdfw4z62z2gp7cu
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
2017
Journal of Cheminformatics
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Despite an abundance of online databases providing access to chemical data, there is increasing demand for highquality, structure-curated, open data to meet the various needs of the environmental sciences ...
This facilitates fast access to available structure, property, toxicity, and bioassay data for collections of chemicals (hundreds to thousands at a time). ...
of high-throughput and high-content screening (HTS and HCS) assays. ...
doi:10.1186/s13321-017-0247-6
pmid:29185060
pmcid:PMC5705535
fatcat:bnea633xifbhbjd7zbsqmxcdku
"Molecular Anatomy": a new multi-dimensional hierarchical scaffold analysis tool
2021
Journal of Cheminformatics
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contributing to perform high quality SAR analysis. ...
The protocol is freely available as a web interface at https://ma.exscalate.eu. ...
frameworks identified according to increased values of EF within the cluster analyzed in
Abbreviations HTS: High-throughput screening; SAR: Structure activity relationships; MCS: Maximum Common Substructure ...
doi:10.1186/s13321-021-00526-y
pmid:34301327
pmcid:PMC8299179
fatcat:s4zvgu7z2nbdfp55w6okj7srxm
Targeted classification of metal-organic frameworks in the Cambridge structural database (CSD)
2020
Chemical Science
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We also show the usefulness of these tools with a high-throughput screening for hydrogen storage at room temperature using grand canonical Monte Carlo simulations. ...
Although high-throughput screening has been widely performed on MOFs for hydrogen storage, very little work published results at these conditions. 72 In addition, the classification presented in this ...
doi:10.1039/d0sc01297a
pmid:33384860
pmcid:PMC7690317
fatcat:2qozmwowgzapfitp5bzpvkapxi
Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences
2013
Chemical Society Reviews
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Recently, a number of organisations have called for open access to scientific information and especially to the data obtained from publicly funded research, among which the Royal Society report and the ...
, and analysing "big data". ...
On the other hand, data sets generated by high-throughput screening (HTS), while homogeneous, can be very large. ...
doi:10.1039/c3cs60050e
pmid:23686012
fatcat:dibiolkg4zgixp6npavea765ze
ChemTreeMap: an interactive map of biochemical similarity in molecular datasets
2016
Bioinformatics
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Computational biology often incorporates diverse chemical data to probe a biological question, but the existing tools for chemical data are ill-suited for the very large datasets inherent to bioinformatics ...
Biologists need an interactive tool for visualizing chemical information in an intuitive, accessible way that facilitates its integration into today's team-based biological research. ...
Acknowledgements We thank Chemical Computing Group for their generous donation of the MOE software package. J.L. thanks the entire Carlson lab for constructive feedback. ...
doi:10.1093/bioinformatics/btw523
pmid:27515740
pmcid:PMC5181537
fatcat:fhf62j5q7bekpkyd43kpaio4xm
QSAR without borders
2020
Chemical Society Reviews
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QSAR-like approaches in genomics Genomic and HTS (high throughput screening) data have rarely been subjected to QSAR analyses. ...
However, high throughput driven biomedical knowledge accumulation has created an urgent need for Big Data analytics in genomics and HTS to help with the evaluation, interpretation, and integration of data ...
doi:10.1039/d0cs00098a
pmid:32356548
fatcat:l456rjoqbzgehkqa63uvqrv2gy
In silico approach in reveal traditional medicine plants pharmacological material basis
2018
Chinese Medicine
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We also survey common databases, software programs and website tools that can be used for virtual screening and pharmacological network construction. ...
In this review, we first provide a detailed research routine for examining traditional medicinal plants by in silico techniques and elaborate on their theoretical principles. ...
Jun Xu (Research Centerfor Drug Discovery, School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou) for his valuable suggestions. ...
doi:10.1186/s13020-018-0190-0
pmid:29946351
pmcid:PMC6006786
fatcat:btf7nau2wbeyrkrgxvuvvkn26i
The 18th European Symposium on Quantitative Structure–Activity Relationships
2011
Expert Opinion on Drug Discovery
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The authors are also thankful to Biobyte Corp. and Dr Hansch and Dr Leo for their support and free access to the C-QSAR program. ...
Acknowledgements: AMBIT software was developed within the framework of CEFIC LRI project EEM-9 and extended under subsequent CEFIC LRI contract for developing AmbitXT. ...
The data were compiled in an ad hoc application based on the ACCESS software. ...
doi:10.1517/17460441.2011.560604
pmid:22646021
fatcat:tb4bhvtnpzahxm4xba7iw4afuy
EMBnet.journal 19 Suppl. B
2013
EMBnet journal
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Fernando Palluzzi for numerous discussions regarding the data model. This work was supported by a PRIN awarded to Prof. Stefano Ceri. ...
Peter Robinson (Charité -Universitätsmedizin Berlin) for the helpful discussions. ...
In contrast, norfenfluramine exhibited high affinity for 5-HT(2B) and 5-HT(2C) receptors and more moderate affinity for 5-HT(2A) receptors. ...
doi:10.14806/ej.19.b.749
fatcat:h6kgq2g4ljbn7jrq6xpkbh2eie
Eu Us Roadmap Nanoinformatics 2030
[article]
2018
Zenodo
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At the same time, André Nel and collaborators proposed to employ QSAR-like methods for NM High Throughput Screening Data to assess NM safety [112] . ...
A data-driven workflow applies new-generation high-throughput, high-content and omics technology in a systematic tiered framework to screen the effects of NMs and provide a comprehensive understanding ...
Other questions of the survey addressed the main objective(s) of the database, database design and implementation, database availability/accessibility, the use of semantics technology methods, the data ...
doi:10.5281/zenodo.1486012
fatcat:yll2tsodjbgmlmyoyjfkcptxja
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