Tanggorman0304

To evaluate high accumulation of coronary artery calcium (CAC) from retinal fundus images with deep learning technologies as an inexpensive and radiation-free screening method.

Individuals who underwent bilateral retinal fundus imaging and CAC score (CACS) evaluation from coronary computed tomography scans on the same day were identified. With this database, performances of deep learning algorithms (inception-v3) to distinguish high CACS from CACS of 0 were evaluated at various thresholds for high CACS. Vessel-inpainted and fovea-inpainted images were also used as input to investigate areas of interest in determining CACS.

A total of 44,184 images from 20,130 individuals were included. A deep learning algorithm for discrimination of no CAC from CACS >100 achieved area under receiver operating curve (AUROC) of 82.3% (79.5%-85.0%) and 83.2% (80.2%-86.3%) using unilateral and bilateral fundus images, respectively, under a 5-fold cross validation setting. AUROC increased as the criterion for high CACS was increased, showing a plateau at 100 and losing significant improvement thereafter. AUROC decreased when fovea was inpainted and decreased further when vessels were inpainted, whereas AUROC increased when bilateral images were used as input.

Visual patterns of retinal fundus images in subjects with CACS > 100 could be recognized by deep learning algorithms compared with those with no CAC. Exploiting bilateral images improves discrimination performance, and ablation studies removing retinal vasculature or fovea suggest that recognizable patterns reside mainly in these areas.

Retinal fundus images can be used by deep learning algorithms for prediction of high CACS.

Retinal fundus images can be used by deep learning algorithms for prediction of high CACS.Two formal syntheses and one total synthesis of fostriecin (1) have been achieved, as well as, the synthesis of its related congener dihydro-dephospho-fostriecin. All the routes use the Sharpless dihydroxylation to set the absolute stereochemistry at C-8/9 positions and a Leighton allylation to set the C-5 position of the natural product. In the formal syntheses a Noyori transfer hydrogenation of an ynone was used to set the C-11 position while the total synthesis employed a combination of asymmetric dihydroxylation and Pd-π-allyl reduction to set the C-11 position. Finally in the total synthesis, a trans-hydroboration of the C-12/13 alkyne was used in combination with a Suzuki cross coupling to establish the Z,Z,E-triene of fostriecin (1).In this review, the development of organocatalytic artificial enzymes will be discussed. This area of protein engineering research has underlying importance, as it enhances the biocompatibility of organocatalysis for applications in chemical and synthetic biology research whilst expanding the catalytic repertoire of enzymes. The approaches towards the preparation of organocatalytic artificial enzymes, techniques used to improve their performance (selectivity and reactivity) as well as examples of their applications are presented. Challenges and opportunities are also discussed.The identification of strategies by which to increase the representation of women and increase diversity in STEM fields (science, technology, engineering and mathematics), including medicine, has been a pressing matter for global agencies including the European Commission, UNESCO and numerous international scientific societies. In my role as UCL training lead for CompBioMed, a European Commission Horizon 2020-funded Centre of Excellence in Computational Biomedicine (compbiomed.eu), and as Head of Teaching for Molecular Biosciences at UCL from 2010 to 2019, I have integrated research and teaching to lead the development of high-performance computing (HPC)-based education targeting medical students and undergraduate students studying biosciences in a way that is explicitly integrated into the existing university curriculum as a credit-bearing module. One version of the credit-bearing module has been specifically designed for medical students in their pre-clinical years of study and one of the unique features ofrience with these two university modules has enabled us to distil our methodology into an educational template that can be delivered at other universities in Europe and worldwide. This educational approach to training enables new communities of practice to effectively engage with HPC and reveals a means by which to improve the underrepresentation of women in supercomputing.Force fields based on molecular mechanics (MM) are the main computational tool to study the relationship between protein structure and function at the molecular level. To validate the quality of such force fields, high-level quantum-mechanical (QM) data are employed to test their capability to reproduce the features of all major conformational substates of a series of blocked amino acids. The phase-space overlap between MM and QM is quantified in terms of the average structural reorganization energies over all energy minima. Here, the structural reorganization energy is the MM potential-energy difference between the structure of the respective QM energy minimum and the structure of the closest MM energy minimum. Thus, it serves as a measure for the relative probability of visiting the QM minimum during an MM simulation. We evaluate variants of the AMBER, CHARMM, GROMOS and OPLS biomolecular force fields. In addition, the two blocked amino acids alanine and serine are used to demonstrate the dependence of the measured agreement on the QM method, the phase, and the conformational preferences. Blocked serine serves as an example to discuss possible improvements of the force fields, such as including polarization with Drude particles, or using tailored force fields. The results show that none of the evaluated force fields satisfactorily reproduces all energy minima. Dihexa datasheet By decomposing the average structural reorganization energies in terms of individual energy terms, we can further assess the individual weaknesses of the parametrization strategies of each force field. The dominant problem for most force fields appears to be the van der Waals parameters, followed to a lesser degree by dihedral and bonded terms. Our results show that performing a simple QM energy optimization from an MM-optimized structure can be a first test of the validity of a force field for a particular target molecule.