Machine learning represents a milestone in data-driven research, including material informatics, robotics, and computer-aided drug discovery. With the continuously growing virtual synthetically available chemical space, efficient robust quantitative structure–activity relationship (QSAR) methods are required to uncover molecules with desired properties. Herein, we propose variable-length-array ...

quantitative structure-activity relationship (qsar) studies of a series of substituted 3-hydroxy-pyridine-4-ones and 3-hydroxy-pyran-4-ones as antibacterial and antifungal agents against a variety of microorganisms were performed. multiple linear regression approach was used as variable selection method. the antimicrobial activities of these compounds against staphylococcus aureus, aspergilus n...

PURPOSE To validate three widely-used acceleration methods in four-dimensional (4D) flow cardiac MR; segmented 4D-spoiled-gradient-echo (4D-SPGR), 4D-echo-planar-imaging (4D-EPI), and 4D-k-t Broad-use Linear Acquisition Speed-up Technique (4D-k-t BLAST). MATERIALS AND METHODS Acceleration methods were investigated in static/pulsatile phantoms and 25 volunteers on 1.5 Tesla MR systems. In phan...

Reservoir modeling is the process of generating numerical representations of reservoir conditions and properties on the basis of geological, geophysical, and engineering data measured on the Earth’s surface or in depth at a limited number of borehole locations. Therefore, reservoir modeling requires an incorporation of the data from a variety of sources, along with an integration of knowledge a...

The ratio between the length of the 2nd and 4th digit (2D:4D) is sexually dimorphic, with mean male 2D:4D lower than mean female 2D:4D. It recently was suggested that 2D:4D is negatively correlated with prenatal testosterone and positively correlated with prenatal estrogen. It is argued that high prenatal testosterone and low estrogen (indicated by low 2D:4D) favors the male fetus and low prena...

1-[4-(2-Alkylaminoethoxy)phenylcarbonyl]-3,5-bis(arylidene)-4-piperidones are a novel class of potent cytotoxic agents. These compounds demonstrate low micromolar to submicromolar IC50 values against human Molt 4/C8 and CEM T-lymphocytes and murine leukemia L1210 cells. In this study, a comparative QSAR investigation was performed on a series of 3,5-bis(arylidene)-4-piperidones using different ...

Keywords: DHFR-inhibiting activity, pteridine, furo[3,2-g]pteridine, molecular docking, QSAR-analysis

HDAC8 inhibitors have become an attractive treatment for cancer. This study aimed to facilitate the identification of potential chemical scaffolds for the selective inhibition of histone deacetylase 8 (HDAC8) using in silico approaches. Non-linear QSAR classification and regression models of HDAC8 inhibitors were developed with support vector machine. Mean impact value-based sequential forward ...

The Peroxisome proliferators-activated receptors (PPARs) constitute a highly conserved set of ligand activated transcription factors in the nuclear hormone receptor subfamily. Selective modulation of PPAR could provide significant anti-diabetic activity with the reduction or elimination of side effects. These have increasingly become attractive targets for developing novel anti-type 2 diabetic ...

The comparative molecular field analysis (CoMFA) based on three dimensional quantitative structure–activity relationship (3D-QSAR) studies were carried out employing, natural terpenes as potent antimycobacterial agents. The best prediction were obtained with a CoMFA standard model (q2 = 0.569, r2 = 0.999) using steric, electrostatic, hydrophobic and hydrogen bond donor fields. In the current st...