Dataset Information

Increasing the public activity cliff knowledge base with new categories of activity cliffs.

ABSTRACT:

Aim

Extending the public knowledge base of activity cliffs (ACs) with new categories of ACs having special structural characteristics.

Methodology

Dual-site ACs, isomer ACs and ACs with privileged substructures are described and their systematic identification is detailed.

Exemplary results & data

More than 7400 new ACs belonging to different categories with activity against more than 200 targets were identified and are made publicly available.

Limitations & next steps

For dual-site ACs, limited numbers of isomers are available as structural analogs for rationalizing contributions to AC formation. The search for such analogs will continue. In addition, the target distribution of ACs containing privileged substructures will be further analyzed.

SUBMITTER: Hu H

PROVIDER: S-EPMC7273365 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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Publications

Increasing the public activity cliff knowledge base with new categories of activity cliffs.

Hu Huabin H Bajorath Jürgen J

Future science OA 20200415 5

<h4>Aim</h4>Extending the public knowledge base of activity cliffs (ACs) with new categories of ACs having special structural characteristics.<h4>Methodology</h4>Dual-site ACs, isomer ACs and ACs with privileged substructures are described and their systematic identification is detailed.<h4>Exemplary results & data</h4>More than 7400 new ACs belonging to different categories with activity against more than 200 targets were identified and are made publicly available.<h4>Limitations & next steps</ ...[more]

PMID: 32518687

Similar Datasets

Project description:BackgroundGreater public transport use has been linked to higher physical activity levels. However, neither the amount of physical activity associated with each daily public transport trip performed, nor the potential total physical activity gain associated with an increase in trips/day, has been determined. Using objective measures, we aimed to quantify the association between public transport use, physical activity and sedentary time.MethodsA longitudinal study of Australian adults living in Hobart, Tasmania, who were infrequent bus users (≥ 18 years; used bus ≤ 2 times/week). The number of bus trips performed each day was determined from objective smartcard data provided by the public transportation (bus) provider across a 36-week study timeframe. Accelerometer measured steps/day (primary outcome), moderate-to-vigorous physical activity (min/day), and sedentary time (min/day) were assessed across four separate one-week periods.ResultsAmong 73 participants across 1483 day-level observations, on days that public transport was used, participants achieved significantly more steps (β = 2147.48; 95%CI = 1465.94, 2829.03), moderate to vigorous physical activity (β = 22.79; 95% CI = 14.33, 31.26), and sedentary time (β = 37.00; 95% CI = 19.80, 54.21) compared to days where no public transport trips were made. The largest increase in steps per day associated with a one-trip increase was observed when the number of trips performed each day increased from zero to one (β = 1761.63; 95%CI = 821.38, 2701.87). The increase in the number of steps per day was smaller and non-significant when the number of trips performed increased from one to two (β = 596.93; 95%CI=-585.16, 1779.01), and two to three or more (β = 632.39; 95%CI=-1331.45, 2596.24) trips per day. Significant increases in sedentary time were observed when the number of trips performed increased from zero to one (β = 39.38; 95%CI = 14.38, 64.39) and one to two (β = 48.76; 95%CI = 25.39, 72.12); but not when bus trips increased from two to three or more (β=-27.81; 95%CI=-76.00, 20.37).ConclusionsGreater public transport use was associated with higher physical activity and sedentary behaviour. Bus use may yield cumulative increases in steps that amount to 15-30% of the daily recommended physical activity target. A policy and public health focus on intersectoral action to promote public transport may yield meaningful increases in physical activity and subsequent health benefits.

Dataset Information

Increasing the public activity cliff knowledge base with new categories of activity cliffs.

Aim

Methodology

Exemplary results & data

Limitations & next steps

Publications

Increasing the public activity cliff knowledge base with new categories of activity cliffs.

Similar Datasets

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