699 citations
- Aalto UniversityFI1 paper
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5 papers
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Oscillatory regimes in a mosquito population model with larval feedback on egg hatching
Martin Strugarek, Laetitia Dufour, Nicolas Vauchelet +3
Understanding mosquitoes life cycle is of great interest presently because of the increasing impact of vector borne diseases in several countries. There is evidence of oscillations…
Boosting Docking-based Virtual Screening with Deep Learning
Janaina Cruz Pereira, Ernesto Raul Caffarena, Cicero dos Santos
In this work, we propose a deep learning approach to improve docking-based virtual screening. The introduced deep neural network, DeepVS, uses the output of a docking program and l…
Imperfect Testing of Individuals for Infectious Diseases: Mathematical Model and Analysis
Daniel A. M. Villela
Testing symptomatic individuals for a disease can deliver treatment resources, if tests' results turn positive, which speeds up their treatment and might also decrease individuals'…
Obtaining adjusted prevalence ratios from logistic regression model in cross-sectional studies
Leonardo Soares Bastos, Raquel de Vasconcellos Carvalhaes de Oliveira, Luciane de Souza Velasque
In the last decades, it has been discussed the use of epidemiological prevalence ratio (PR) rather than odds ratio as a measure of association to be estimated in cross-sectional st…