Application of 3D Zernike descriptors to shape-based ligand similarity searching

Background: The identification of promising drug leads from a large database of compounds is an important step in the preliminary stages of drug design. Although shape is known to play a key role in the molecular recognition process, its application to virtual screening poses significant hurdles both in terms of the encoding scheme and speed. Results: In this study, we have examined the efficacy of the alignment independent three-dimensional Zernike descriptor (3DZD) for fast shape based similarity searching. Performance of this approach was compared with several other methods including the statistical moments based ultrafast shape recognition scheme (USR) and SIMCOMP, a graph matching algorithm that compares atom environments. Three benchmark datasets are used to thoroughly test the methods in terms of their ability for molecular classification, retrieval rate, and performance under the situation that simulates actual virtual screening tasks over a large pharmaceutical database. The 3DZD performed better than or comparable to the other methods examined, depending on the datasets and evaluation metrics used. Reasons for the success and the failure of the shape based methods for specific cases are investigated. Based on the results for the three datasets, general conclusions are drawn with regard to their efficiency and applicability

The 2022 symposium on dementia and brain aging in low- and middle-income countries: Highlights on research, diagnosis, care, and impact

\ua9 2024 The Authors. Alzheimer\u27s & Dementia published by Wiley Periodicals LLC on behalf of Alzheimer\u27s Association.Two of every three persons living with dementia reside in low- and middle-income countries (LMICs). The projected increase in global dementia rates is expected to affect LMICs disproportionately. However, the majority of global dementia care costs occur in high-income countries (HICs), with dementia research predominantly focusing on HICs. This imbalance necessitates LMIC-focused research to ensure that characterization of dementia accurately reflects the involvement and specificities of diverse populations. Development of effective preventive, diagnostic, and therapeutic approaches for dementia in LMICs requires targeted, personalized, and harmonized efforts. Our article represents timely discussions at the 2022 Symposium on Dementia and Brain Aging in LMICs that identified the foremost opportunities to advance dementia research, differential diagnosis, use of neuropsychometric tools, awareness, and treatment options. We highlight key topics discussed at the meeting and provide future recommendations to foster a more equitable landscape for dementia prevention, diagnosis, care, policy, and management in LMICs. Highlights: Two-thirds of persons with dementia live in LMICs, yet research and costs are skewed toward HICs. LMICs expect dementia prevalence to more than double, accompanied by socioeconomic disparities. The 2022 Symposium on Dementia in LMICs addressed advances in research, diagnosis, prevention, and policy. The Nairobi Declaration urges global action to enhance dementia outcomes in LMICs

Algorithmic methods for investigating equilibria in epidemic modeling

The calculation of threshold conditions for models of infectious diseases is of central importance for developing vaccination policies. These models are often coupled systems of ordinary differential equations, in which case the computation of threshold conditions can be reduced to the question of stability of the disease-free equilibrium. This paper shows how computing threshold conditions for such models can be done fully algorithmically using quantifier elimination for real closed fields and related simplification methods for quantifier-free formulas. Using efficient quantifier elimination techniques for special cases that have been developed by Weispfenning and others, we can also compute whether there are ranges of parameters for which sub-threshold endemic equilibria exist

Design of a quality index for the objective evaluation of bread quality: Application to wheat breads using selected bake off technology for bread making

6 pages, 2 figures, 4 tables.Bread quality index was established using the instrumental analysis of bread parameters that influencethe consumers’ acceptability. The instrumental methods that describe bread appearance, structure and texture have been chosen in order to enable the identification and quantification of main discrepancies of wheat bread produced by different processes such as fully baked frozen bread (FBF), partially baked frozen (PBF) and bread from unfermented frozen dough (UFD) in comparison to bread baked conventionally (CON). The significant influence of bread making technology on bread texture, crust appearance and specific volume was proven at p = 0.01. The quality index was calculated as a sum of grouped linearly normalized variables multiplied by group factor of significance and relatively to the CON bread. The presented quality index could be very useful in the bakery products development especially when innovative production process is applied.This study has been carried out with financial support from the Commission of the European Communities, FP6, Thematic Area “Food Quality and Safety”, FOOD-2006-36302 EU-FRESH BAKE.Peer reviewe