定量方法
The efficacy of a drug depends on its binding affinity to the therapeutic target and pharmacokinetics. Deep learning (DL) has demonstrated remarkable progress in predicting drug efficacy. We develop MolDesigner, a human-in-the-loop web…
Vital signs and laboratory values are routinely used to guide clinical decision-making for polytrauma patients, such as the decision to use damage control techniques versus early definitive fracture fixation. Prior multivariate models have…
Phenotypic heterogeneity is a most fascinating property of a population of cells, which shows the differences among individuals even with the same genetic background and extracellular environmental conditions. However, the lack of…
Background: Representing biological networks as graphs is a powerful approach to reveal underlying patterns, signatures, and critical components from high-throughput biomolecular data. However, graphs do not natively capture the multi-way…
In the present paper we evaluated efficiency of the recent Transformer-CNN models to predict target properties based on the augmented stereochemical SMILES. We selected a well-known Cliff activity dataset as well as a Dipole moment dataset…
Drawing and visualisation of molecular structures are some of the most common tasks carried out in structural glycobiology, typically using various software. In this perspective article, we outline developments in the computational tools…
We advocate here the use of computational logic for systems biology, as a \emph{unified and safe} framework well suited for both modeling the dynamic behaviour of biological systems, expressing properties of them, and verifying these…
Purpose: This study investigates whether a machine-learning-based system can predict the rate of cognitive decline in mildly cognitively impaired patients by processing only the clinical and imaging data collected at the initial visit.…
Background: After a decade of a treatment as prevention (TasP) strategy based on progressive HIV testing scale-up and earlier treatment, a reduction in the estimated number of new infections in men-who-have-sex-with-men (MSM) in England had…
We aimed to explore the utility of the recently developed open-source mobile health platform RADAR-base as a toolbox to rapidly test the effect and response to NPIs aimed at limiting the spread of COVID-19. We analysed data extracted from…
Modeling the relationship between chemical structure and molecular activity is a key goal in drug development. Many benchmark tasks have been proposed for molecular property prediction, but these tasks are generally aimed at specific,…
The simulation of stochastic reaction-diffusion systems using fine-grained representations can become computationally prohibitive when particle numbers become large. If particle numbers are sufficiently high then it may be possible to…
Resting-state functional magnetic resonance imaging (rs-fMRI)-derived functional connectivity patterns have been extensively utilized to delineate global functional organization of the human brain in health, development, and…
The control of the spread of dengue fever by introduction of the intracellular parasitic bacterium Wolbachia in populations of the vector Aedes aegypti, is presently one of the most promising tools for eliminating dengue, in the absence of…
Colony Collapse Disorder has become a global problem for beekeepers and for the crops which depend on bee polination. Multiple factors are known to increase the risk of colony colapse, and the ectoparasitic mite Varroa destructor that…
Data analysis pipelines are known to be impacted by computational conditions, presumably due to the creation and propagation of numerical errors. While this process could play a major role in the current reproducibility crisis, the precise…
Mechano-electric coupling (MEC) in atrial tissue has received sparse investigation to date, despite the well-known association between chronic atrial dilation and atrial fibrillation (AF). Of note, no fewer than six different mechanisms…
Accurate characterization of extracellular vesicles (EVs) is critical to explore their diagnostic and therapeutic applications. As the EV research field has developed, so too have the techniques used to characterize them. The development of…
Real-time temperature monitoring inside living organisms provides a direct measure of their biological activities, such as homeostatic thermoregulation and energy metabolism. However, it is challenging to reduce the size of bio-compatible…
Motivation: Accurate data analysis and quality control is critical for metagenomic studies. Though many tools exist to analyze metagenomic data there is no consistent framework to integrate and run these tools across projects. Currently,…