The screening effectiveness of a chemical similarity search depends on a range of factors, including the bioactivity of interest, the types of similarity coefficient and fingerprint that comprise the similarity measure, and the nature of the reference structure that is being searched against a database. This study introduces the use of cross-classified multilevel modelling as a way to investigate the relative importance of these four factors when carrying out similarity searches on the ChEMBL database. Two principal conclusions can be drawn from the analyses: that the fingerprint plays a more important role than the similarity coefficient in determining the effectiveness of a similarity search, and that comparative studies of similarity measures should involve many more reference structures than has been the case in much previous work.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/cmdc.201700487 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Associations between community social capital and posttraumatic growth among older survivors 11 years after a natural disaster.
Am J Epidemiol
November 2024
Department of Social and Behavioral Sciences, Harvard T.H. Chan School of Public Health, 677 Huntington Avenue, Boston, Massachusetts 02115, USA.
We prospectively examined whether community-level social capital plays a significant role in developing Posttraumatic Growth (PTG) among older survivors of the 2011 Japan Earthquake and Tsunami. The baseline survey was conducted 7 months before the disaster among residents of a city located 80km west of the earthquake epicenter. The survey inquired about participants' health status and social capital (informal socializing and social participation, and social cohesion).
View Article and Find Full Text PDFThe influence of drinking consequences on alcohol expectancy likelihoods and valences: an item-level multi-level approach.
J Stud Alcohol Drugs
October 2024
Department of Psychology, University of Washington, Seattle, WA, 98195, USA.
Objective: Alcohol expectancy theory proposes that beliefs about drinking motivate or deter drinking. Although expectancies influence drinking, less is known about how the consequences of drinking influence expectancies. We modeled a feedback conceptualization of how the experience of specific consequences influenced people's beliefs about how likely a consequence will occur (i.
View Article and Find Full Text PDFChildren's friendship stability in the United States, China, and Indonesia: Associations with individual attributes and dyadic similarity.
Child Dev
October 2024
Department of Human Development and Family Science, Purdue University, West Lafayette, Indiana, USA.
Predictors of friendship stability from individual attributes and dyadic similarities were assessed using cross-classified multilevel analyses in this 6- to 8-month longitudinal study of 10-year-old US (White, Black, Asian, other; n = 477, 50% girls), Chinese (n = 467, 59% girls), and Indonesian (Sudanese, Javanese, other; n = 419, 45% girls) children with complete participation and reciprocated baseline friendships. Across countries, individual attributes of social preference, popularity, and academic achievement and dyadic social preference similarity positively predicted friendship stability. Dyadic similarity of popularity, academic achievement, and aggression respectively predicted friendship stabilities of US, Chinese, and Indonesian children.
View Article and Find Full Text PDFAssessing sociodemographic disparities in HPV vaccine uptake among grade 6 and 9 students in the Vancouver Coastal Health region.
Vaccine
August 2024
Office of the Chief Medical Health Officer, Vancouver Coastal Health, British Columbia V5Z 4C2, Canada.
Purpose: To identify sociodemographic factors associated with HPV vaccine uptake in a universal, in-school HPV vaccination program, among grade 6 and 9 students in the regional health authority of Vancouver Coastal Health (VCH), British Columbia (BC), Canada during the 2021/22 school year. VCH operates within the southwest corner of the province of BC serving a mix of urban and rural regions. HPV vaccine is offered in school to all grade 6 students using a two-dose series, with catch up immunizations offered to students in grade 9.
View Article and Find Full Text PDFSexual Debut in Early Adolescence and Individual, School, and Neighborhood Social Capital.
J Adolesc Health
August 2024
Division of Adolescent Medicine, Department of Medicine, Boston Children's Hospital, Boston, Massachusetts; Department of Pediatrics, Harvard Medical School, Boston, Massachusetts.
Purpose: Sexual debut in early adolescence is associated with poor health outcomes in adulthood. We examined the associations of social capital within families, schools, and neighborhoods with early sexual debut.
Methods: Using data from the Healthy Passages cohort, a longitudinal multilevel study of adolescents, we performed a series of cross-classified multilevel logistic regression models to examine (1) the relative contribution of schools and neighborhoods to the variance and (2) the association of markers of social cohesion/social capital in families, schools, and neighborhoods with sexual debut by 10th grade.
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!