Automatic generation of alignments for 3D QSAR analyses

Many 3D QSAR methods require the alignment of the molecules in a dataset, which can require a fair amount of manual effort in deciding upon a rational basis for the superposition. This paper describes the use of FBSS, a pro-ram for field-based similarity searching in chemical databases, for generating such alignments automatically. The CoMFA and CoMSIA experiments with several literature datasets show that the QSAR models resulting from the FBSS alignments are broadly comparable in predictive performance with the models resulting from manual alignments

Supporting healthcare professionals to address child weight with parents: A qualitative study

Background: Primary care and community healthcare professionals (HCP) are well placed to discuss child excess weight with parents and support them to make changes. However, HCPs have concerns about doing this. There is a need to understand the factors that influence HCPs in undertaking these activities to inform strategies to support them. Aim: To explore with HCPs working in primary care and community settings their experiences of having conversations about child weight with parents, and the factors that create barriers or facilitate them to have these conversations. Design and setting: A qualitative study with General Practitioners (GP), Primary Care Nurses (PN), and School Nurses (SN) in England. Method: GPs and PNs were recruited to participate in semi-structured interviews. SNs from a community healthcare NHS trust were recruited to participate in focus groups. Vignettes were used to stimulate discussion. Data were analysed guided by the Framework approach. Results: 13 GPs, 7 PNs, and 20 SNs participated. Identified barriers included structural, HCP-related and parent/family-related factors. Facilitating factors for having conversations with parents about child excess weight included structural changes (e.g. dedicated appointments, access to weight assessment data, joined up working across agencies), specific approaches adopted by HCPs, and enhancing HCPs’ skills (general and weight management-related) and knowledge of child weight management services. Conclusion: A range of barriers exist to HCPs addressing child excess weight with parents in primary care and community settings. Actions to effect structural changes and support HCPs in developing relevant knowledge and skills are required to overcome these

The implications of defining obesity as a disease: a report from the Association for the Study of Obesity 2021 annual conference

Unlike various countries and organisations, including the World Health Organisation and the European Parliament, the United Kingdom does not formally recognise obesity as a disease. This report presents the discussion on the potential impact of defining obesity as a disease on the patient, the healthcare system, the economy, and the wider society. A group of speakers from a wide range of disciplines came together to debate the topic bringing their knowledge and expertise from backgrounds in medicine, psychology, economics, and politics as well as the experience of people living with obesity. The aim of their debate was not to decide whether obesity should be classified as a disease but rather to explore what the implications of doing so would be, what the gaps in the available data are, as well as to provide up-to-date information on the topic from experts in the field. There were four topics where speakers presented their viewpoints, each one including a question-and-answer section for debate. The first one focused on the impact that the recognition of obesity could have on people living with obesity regarding the change in their behaviour, either positive and empowering or more stigmatising. During the second one, the impact of defining obesity as a disease on the National Health Service and the wider economy was discussed. The primary outcome was the need for more robust data as the one available does not represent the actual cost of obesity. The third topic was related to the policy implications regarding treatment provision, focusing on the public's power to influence policy. Finally, the last issue discussed, included the implications of public health actions, highlighting the importance of the government's actions and private stakeholders. The speakers agreed that no matter where they stand on this debate, the goal is common: to provide a healthcare system that supports and protects the patients, strategies that protect the economy and broader society, and policies that reduce stigma and promote health equity. Many questions are left to be answered regarding how these goals can be achieved. However, this discussion has set a good foundation providing evidence that can be used by the public, clinicians, and policymakers to make that happen

Assessing newborn body composition using principal components analysis: differences in the determinants of fat and skeletal size

BACKGROUND: Birth weight is a composite of skeletal size and soft tissue. These components are likely to have different growth patterns. The aim of this paper is to investigate the association between established determinants of birth weight and these separate components. METHODS: Weight, length, crown-rump, knee-heel, head circumference, arm circumference, and skinfold thicknesses were measured at birth in 699 healthy, term, UK babies recruited as part of the Exeter Family Study of Childhood Health. Corresponding measurements were taken on both parents. Principal components analysis with varimax rotation was used to reduce these measurements to two independent components each for mother, father and baby: one highly correlated with measures of fat, the other with skeletal size. RESULTS: Gestational age was significantly related to skeletal size, in both boys and girls (r = 0.41 and 0.52), but not fat. Skeletal size at birth was also associated with parental skeletal size (maternal: r = 0.24 (boys), r = 0.39 (girls) ; paternal: r = 0.16 (boys), r = 0.25 (girls)), and maternal smoking (0.4 SD reduction in boys, 0.6 SD reduction in girls). Fat was associated with parity (first borns smaller by 0.45 SD in boys; 0.31 SD in girls), maternal glucose (r = 0.18 (boys); r = 0.27 (girls)) and maternal fat (r = 0.16 (boys); r = 0.36 (girls)). CONCLUSION: Principal components analysis with varimax rotation provides a useful method for reducing birth weight to two more meaningful components: skeletal size and fat. These components have different associations with known determinants of birth weight, suggesting fat and skeletal size may have different regulatory mechanisms, which would be important to consider when studying the associations of birth weight with later adult disease

Visual identification of obesity by healthcare professionals: an experimental study of trainee and qualified GPs.

BACKGROUND: Guidelines suggest that GPs should intervene on patients' weight, but to do so GPs must first recognise that a patient may have a weight problem and weigh them. AIM: To examine whether GPs and trainee GPs can identify overweight and obese body weights by sight, and if this influences whether they would discuss weight with a potential patient. DESIGN AND SETTING: Study of GPs and trainee GPs on the lists of the UK NHS Workforce West Midlands Deanery and NHS Sandwell and West Birmingham Clinical Commissioning Group. METHOD: Participants viewed 15 standardised photographs of healthy-weight, overweight, and obese young males, and estimated their BMI, classified their weight status, and reported whether they would be likely to make a brief intervention for weight loss with that person. RESULTS: The sample of GPs and trainee GPs correctly classified a mean of 4.0/5.0 of the healthy weight males, a mean of 2.4/5.0 of the overweight, and a mean of 1.7/5.0 of the obese males. For each 1 kg/m(2) increase in actual BMI, participants underestimated BMI by -0.21 (95% CI = -0.22 to -0.18), meaning that participants would underestimate the BMI of a man of 30 kg/m(2) by approximately 2.5 kg/m(2), but were more accurate for lower body weights. Participants were more likely to intervene with those with a higher estimated BMI (OR 1.53, 95% CI = 1.49 to 1.58). CONCLUSION: This sample of predominantly trainee GPs perceived overweight and obese weights as being of lower BMI and weight status than they actually are, and this was associated with a lower intention of discussing weight management with a potential patient. This was found to be true for trainee and fully qualified GPs who participated in the study. Healthcare professionals should not rely on visual judgements when identifying patients who may benefit from weight management treatment