Fast 3D shape screening of large chemical databases through alignment-recycling

<p>Abstract</p> <p>Background</p> <p>Large chemical databases require fast, efficient, and simple ways of looking for similar structures. Although such tasks are now fairly well resolved for graph-based similarity queries, they remain an issue for 3D approaches, particularly for those based on 3D shape overlays. Inspired by a recent technique developed to compare molecular shapes, we designed a hybrid methodology, alignment-recycling, that enables efficient retrieval and alignment of structures with similar 3D shapes.</p> <p>Results</p> <p>Using a dataset of more than one million PubChem compounds of limited size (< 28 heavy atoms) and flexibility (< 6 rotatable bonds), we obtained a set of a few thousand diverse structures covering entirely the 3D shape space of the conformers of the dataset. Transformation matrices gathered from the overlays between these diverse structures and the 3D conformer dataset allowed us to drastically (100-fold) reduce the CPU time required for shape overlay. The alignment-recycling heuristic produces results consistent with <it>de novo </it>alignment calculation, with better than 80% hit list overlap on average.</p> <p>Conclusion</p> <p>Overlay-based 3D methods are computationally demanding when searching large databases. Alignment-recycling reduces the CPU time to perform shape similarity searches by breaking the alignment problem into three steps: selection of diverse shapes to describe the database shape-space; overlay of the database conformers to the diverse shapes; and non-optimized overlay of query and database conformers using common reference shapes. The precomputation, required by the first two steps, is a significant cost of the method; however, once performed, querying is two orders of magnitude faster. Extensions and variations of this methodology, for example, to handle more flexible and larger small-molecules are discussed.</p

Oral health-related quality of life of paediatric patients with AIDS

<p>Abstract</p> <p>Background</p> <p>Children with Acquired Immune Deficiency Syndrome (AIDS) exhibit impaired dental status, which can affect their quality of life. This study assessed the oral health-related quality of life of these patients and associated factors.</p> <p>Methods</p> <p>The "Child Perceptions Questionnaire 11-14", rating overall and domain-specific (oral symptoms, functional limitations, emotional well being, and social well being) oral health-related quality of life (OHR-QoL) was completed by 88 children with AIDS assisted in the Child Institute, Sao Paulo, Brazil. Parents or guardians provided behavioural and socio-demographic information. The clinical status was provided by hospital records. OHR-QoL covariates were assessed by Poisson regression analysis.</p> <p>Results</p> <p>The most affected OHR-QoL subscale concerned oral symptoms, whose rate was 23.9%. The direct answer for oral health and well being made up a rate of 47.7%. Brushing the teeth less than two times a day and viral load exceeding 10,000 HIV-RNA copies per millilitre of plasma were directly associated (p < 0.05) with a poorer oral health-related quality of life.</p> <p>Conclusions</p> <p>Children with more severe AIDS manifestations complained of poorer status of oral symptoms, functional limitations, emotional and social well being related to their oral health. Recognizing the factors that are associated with poorer OHR-QoL in children with AIDS may contribute to the planning of dental services for this population.</p

Psychometric properties of the Brazilian version of the Early Childhood Oral Health Impact Scale (B-ECOHIS)

<p>Abstract</p> <p>Background</p> <p>Oral disorders can have a negative impact on the functional, social and psychological wellbeing of young children and their families and cause pain/discomfort for the child. Oral health-related quality of life (OHRQoL) has emerged as an important health outcome in clinical trials and healthcare research. The Early Childhood Oral Health Impact Scale (ECOHIS) is a proxy measure of children's OHRQoL designed to assess the negative impact of oral disorders on the quality of life of preschool children. The objective of this study was to evaluate the psychometric properties of the Brazilian version of the ECOHIS (B-ECOHIS).</p> <p>Methods</p> <p>This investigation was carried out in preliminary and field studies. The preliminary study comprised a cross-sectional study carried out in the city of Petropolis, Brazil. A sample of 150 children from two to five years of age was recruited at a public hospital. In the field study, an epidemiological survey was carried out in public and private preschools of Belo Horizonte, Brazil. The B-ECOHIS was answered by 1643 parents/caregivers of five-year-old male and female preschool children. In both phases, oral examinations were performed by a single previously calibrated dentist. Reliability was determined through test-retest reliability and internal consistency. Validity was determined through convergent and discriminant validities. The correlation between the scores obtained on the child and family impact sections was assessed.</p> <p>Results</p> <p>In the preliminary (P) and field (F) study, test-retest reliability correlation values were 0.98 and 0.99 for the child impact section and 0.97 and 0.99 for the family impact section, respectively. The B-ECOHIS demonstrated internal consistency: child impact section (P: α = 0.74; F: α = 0.80) and family impact section (P: α = 0.59; F: α = 0.76). The correlation between the scores obtained on the child and family impact sections was statistically significant (P: r_s= 0.54; F: r_s= 0.62; p ≤ 0.001). In both phases of the study, B-ECOHIS scores were significantly associated with the decayed, missing and filled teeth index, decayed teeth and discolored upper anterior teeth (p < 0.05).</p> <p>Conclusion</p> <p>The B-ECOHIS proved reliable and valid for assessing the negative impact of oral disorders on the quality of life of preschool children.</p

The rise of dentine hypersensitivity and tooth wear in an ageing population

Our understanding of the aetiology of dentine hypersensitivity (DH) has changed dramatically over the past few decades. It is no longer an enigma, but other problems exist. The prevalence of DH in the world and in particular in the UK is increasing, predominately due to increases in tooth wear and the erosive dietary intake in the younger population. DH is increasingly reported in all age groups and is shown to provide clinical indication of an active erosive tooth wear. As the population ages and possibly retain teeth for longer, the likelihood of tooth wear and DH could increase. This paper describes the prevalence, aetiology, diagnosis and management of DH in relation to tooth wear, which work together through a surface phenomenon. The aim is to raise awareness of the conditions and to help inform a prevention strategy in an ageing population, which starts from younger age groups to reduce disease into older age