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Collection of analog series-based scaffolds from public compound sources.

ABSTRACT: Aim:Providing a large and freely available in silico collection of analog series-based (ASB) scaffolds for computational design and medicinal chemistry applications. Methodology:Using a recently introduced computational method, ASB scaffolds with single and multiple substitution sites were systematically isolated from publicly available active compounds. Data:A total of 23,791 unique ASB scaffolds are made available in an organized and machine-readable form as an open access deposition. For each ASB scaffold, the number of analogs it represents is also provided. Next steps:The freely available collection of ASB scaffolds will be further analyzed to explore different types of scaffold relationships. The ASB scaffold collection will periodically be updated.

SUBMITTER: Dimova D

PROVIDER: S-EPMC5905608 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature

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Collection of analog series-based scaffolds from public compound sources.

Dimova Dilyana D Bajorath Jürgen J

Future science OA 20180208 4

<h4>Aim</h4>Providing a large and freely available <i>in silico</i> collection of analog series-based (ASB) scaffolds for computational design and medicinal chemistry applications.<h4>Methodology</h4>Using a recently introduced computational method, ASB scaffolds with single and multiple substitution sites were systematically isolated from publicly available active compounds.<h4>Data</h4>A total of 23,791 unique ASB scaffolds are made available in an organized and machine-readable form as an ope ...[more]

PMID: 29682322

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Project description:BACKGROUND:Public health surveillance is based on the continuous and systematic collection, analysis, and interpretation of data. This informs the development of early warning systems to monitor epidemics and documents the impact of intervention measures. The introduction of digital data sources, and specifically sources available on the internet, has impacted the field of public health surveillance. New opportunities enabled by the underlying availability and scale of internet-based sources (IBSs) have paved the way for novel approaches for disease surveillance, exploration of health communities, and the study of epidemic dynamics. This field and approach is also known as infodemiology or infoveillance. OBJECTIVE:This review aimed to assess research findings regarding the application of IBSs for public health surveillance (infodemiology or infoveillance). To achieve this, we have presented a comprehensive systematic literature review with a focus on these sources and their limitations, the diseases targeted, and commonly applied methods. METHODS:A systematic literature review was conducted targeting publications between 2012 and 2018 that leveraged IBSs for public health surveillance, outbreak forecasting, disease characterization, diagnosis prediction, content analysis, and health-topic identification. The search results were filtered according to previously defined inclusion and exclusion criteria. RESULTS:Spanning a total of 162 publications, we determined infectious diseases to be the preferred case study (108/162, 66.7%). Of the eight categories of IBSs (search queries, social media, news, discussion forums, websites, web encyclopedia, and online obituaries), search queries and social media were applied in 95.1% (154/162) of the reviewed publications. We also identified limitations in representativeness and biased user age groups, as well as high susceptibility to media events by search queries, social media, and web encyclopedias. CONCLUSIONS:IBSs are a valuable proxy to study illnesses affecting the general population; however, it is important to characterize which diseases are best suited for the available sources; the literature shows that the level of engagement among online platforms can be a potential indicator. There is a necessity to understand the population's online behavior; in addition, the exploration of health information dissemination and its content is significantly unexplored. With this information, we can understand how the population communicates about illnesses online and, in the process, benefit public health.

Dataset Information

Collection of analog series-based scaffolds from public compound sources.

Publications

Collection of analog series-based scaffolds from public compound sources.

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