Determining the optimal size of small molecule mixtures for high throughput NMR screening

High-throughput screening (HTS) using NMR spectroscopy has become a common component of the drug discovery effort and is widely used throughout the pharmaceutical industry. NMR provides additional information about the nature of small molecule-protein interactions compared to traditional HTS methods. In order to achieve comparable efficiency, small molecules are often screened as mixtures in NMR-based assays. Nevertheless, an analysis of the efficiency of mixtures and a corresponding determination of the optimum mixture size (OMS) that minimizes the amount of material and instrumentation time required for an NMR screen has been lacking. A model for calculating OMS based on the application of the hypergeometric distribution function to determine the probability of a \u27hit\u27 for various mixture sizes and hit rates is presented. An alternative method for the deconvolution of large screening mixtures is also discussed. These methods have been applied in a high-throughput NMR screening assay using a small, directed library

Equilibrium of Copper Matte and Silica-Saturated Iron Silicate Slags at 1300 °C and PSO2 of 0.5 atm

Experimental study on the phase equilibria between copper matte with silica-saturated iron silicate slags was conducted at 1300 °C and PSO2 = 0.5 atm. The high-temperature isothermal equilibration in silica crucibles under controlled flowing CO-CO2-SO2-Ar was followed by quenching in an ice–water mixture and direct phase composition analyses by an electron probe X-ray microanalyzer. The equilibrium compositions for matte and slag, as well as the distribution coefficients, were displayed as a function of matte grade. The data set obtained at PSO2 = 0.5 atm and the previous study at PSO2 = 0.1 atm by the authors enabled an investigation on the impacts of PSO2 as well as Al2O3 and CaO additions on phase equilibria in the multiphase copper matte smelting system. Thermodynamic calculations using MTDATA software were performed to compare the experimental results with modeling. The present results enrich the fundamental thermodynamic information for the matte/slag/tridymite/gas equilibria in the primary copper smelting process at high PSO2.Peer reviewe

Wytyczne ESC dotyczace cukrzycy, stanu przedcukrzycowego i chorob ukladu sercowo-naczyniowego opracowane we wspolpracy z EASD.

[No abstract available

USF1 deficiency activates brown adipose tissue and improves cardiometabolic health

Circadian clocks in health and diseas

Thermodynamic optimisation of the systems PbO-SiO2, PbO-ZnO, ZnO-SiO2 and PbO-ZnO-SiO2

Liquidus-phase equilibrium data of the present authors for the PbO-ZnO-SiO system, combined with phase equilibrium and thermodynamic data from the literature, were optimized to obtain a selfconsistent set of parameters of thermodynamic models for all phases. The modified quasichemical model was used for the liquid slag phase. From these model parameters, the optimized ternary-phase diagram was back-calculated