Background: A foundational library called MORT (Molecular Objects and Relevant Templates) for the development of new software packages and tools employed in computational biology and computer-aided drug design (CADD) is described here. Results: MORT contains several advantages compared with the other libraries. Firstly, MORT written in C++ natively supports the paradigm of object-oriented desig...

Each person's genome sequence has thousands of missense variants. Practical interpretation of their functional significance must rely on computational inferences in the absence of exhaustive experimental measurements. Here we analyzed the efficacy of these inferences in 33 de novo missense mutations revealed by sequencing in first-generation progeny of N-ethyl-N-nitrosourea-treated mice, involv...

BACKGROUND A recent study identified DCHS1 as a causal gene for mitral valve prolapse. The goal of this study is to investigate the presence and frequency of known and novel variants in this gene in 100 asymptomatic patients with moderate to severe organic mitral regurgitation. METHODS DNA sequencing assays were developed for two previously identified functional missense variants, namely p.R2...

Through the wonders of fermentation, simple sugars derived from enzymatic degradation of cellulose and hemicellulose in the plant cell wall are converted to the biofuel cellulosic ethanol, an attractive alternative to fossil fuels and grain-derived ethanol (Solomon et al., 2007). Before this fermentation takes place, however, the rigid lignin network in the cell wall must be loosened with hot a...

The problem of mechanical contact is a truly multiscale one. Atomistic effects that violate continuum theory dominate the deformations of contacting asperities, while the interactions between distant asperities occur through long-range elasticity. This thesis concentrates on the numerical modelling of nanoscale frictional contact between crystalline metals by using both single-scale atomistic m...

UNLABELLED Annotating genetic variants, especially non-coding variants, for the purpose of identifying pathogenic variants remains a challenge. Combined annotation-dependent depletion (CADD) is an algorithm designed to annotate both coding and non-coding variants, and has been shown to outperform other annotation algorithms. CADD trains a linear kernel support vector machine (SVM) to differenti...

Background: One of the essential goals pharmacy education is to extend professional learning pharmacists, students and educators. Medicinal chemistry a major component this learning. Nowadays, computer-aided drug design (CADD) considered cornerstone in discovery platforms. However, computational not crystal-clear pharmacists. In study, molecular docking process was established advance pharmaceu...

Despite the development of temozolomide (TMZ), a novel type of glioma therapeutic drug, malignant glioma remains to cause severe damage to human health. The present study aimed to utilize the molecular biological differences between tumor and normal cells to design TMZ derivatives with improved selectivity and targeting using computer-aided drug design (CADD). Taking alkylglycerone phosphate sy...

Summary: Annotating genetic variants, especially non-coding variants, for the purpose of identifying pathogenic variants remains a challenge. Combined annotation-dependent depletion (CADD) is an algorithm designed to annotate both coding and non-coding variants, and has been shown to outperform other annotation algorithms. CADD trains a linear kernel support vector machine (SVM) to differentiat...