QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors

Abstract Usually, QSPR is not used to model organometallic compounds. We have modeled the octanol/water partition coefficient for organometallic compounds of Na, K, Ca, Cu, Fe, Zn, Ni, As, and Hg by optimal descriptors calculated with simplified molecular input line entry system (SMILES) notations. The best model is characterized by the following statistics: n=54, r2=0.9807, s=0.677, F=2636 (training set); n=26, r2=0.9693, s=0.969, F=759 (test set). Empirical criteria for the definition of the applicability domain for these models are discussed

CPV hybrid system in ISFOC building, first results

PV Off-Grid systems have demonstrated to be a good solution for the electrification of remote areas [1]. A hybrid system is one kind of these systems. The principal characteristic is that it uses PV as the main generator and has a backup power supply, like a diesel generator, for instance, that is used when the CPV generation is not enough to meet demand. To study the use of CPV in these systems, ISFOC has installed a demonstration hybrid system at its headquarters. This hybrid system uses CPV technology as main generator and the utility grid as the backup generator. A group of batteries have been mounted as well to store the remaining energy from the CPV generator when nedeed. The energy flows are managed by a SMA system based on Sunny Island inverters and a Multicluster-Box (figure 1). The Load is the air-conditioning system of the building, as it has a consumption profile higher than the CPV generator and can be controlled by software [2]. The first results of this system, as well as the first chances of improvement, as the need of a bigger CPV generator and a better management of the energy stored in the batteries, are presented in this paper

Cloning and Sequencing of a Cellobiohydrolase Gene from Trichoderma harzianum FP108

A cbh1 cellobiohydrolase gene was cloned and sequenced from the fungus Trichoderma harzianum FP108. The cloning was performed by PCR amplification of T. harzianum genomic DNA, using PCR primers whose sequence was based on the cbh1 gene from Trichoderma reesei. The 3\u27 end of the gene was isolated by inverse PCR; attempts to clone regions upstream of the 5\u27 end of the gene were unsuccessful. Sequence comparisons suggest that this gene is closely related to cbb1 genes from other Trichoderma species. In particular, all catalytically important amino acids in the protein sequence deduced from the T harzianum cbb1 gene are conserved between species

To Aggregate or Not to Aggregate: Should decisions and models have the same frequency?

We examine the situation where hourly data are available to design advertising-response models, whereas managerial decision making can concern hourly, daily or weekly intervals. The key question is how models for hourly data compare to models based on weekly data with respect to forecasting accuracy and with respect to assessing advertising impact. Simulation experiments suggest that the strategy, which entails modeling the least aggregated data and forecasting more aggregate data, yields better forecasts, provided that one has a correct model specification for the higher frequency data. A detailed analysis of three actual data sets confirms this conclusion. A key feature of this confirmation is that aggregation affects data transformation to dampen the variance. The estimated advertising impact is sensitive to the appropriate transformation. Our conclusion is that disaggregated models are preferable also when decision have to be made at lower frequencies

Zinc Treatment Reverses and anti-Zn-Regulated miRs Suppress Esophageal Carcinomas In Vivo

Esophageal squamous cell carcinoma (ESCC) is a deadly disease with few prevention or treatment options. ESCC development in humans and rodents is associated with Zn deficiency (ZD), inflammation, and overexpression of oncogenic microRNAs: miR-31 and miR-21. In a ZD-promoted ESCC rat model with upregulation of these miRs, systemic antimiR-31 suppresses the miR-31-EGLN3/STK40-NF-κB-controlled inflammatory pathway and ESCC. In this model, systemic delivery of Zn-regulated antimiR-31, followed by antimiR-21, restored expression of tumor-suppressor proteins targeted by these specific miRs: STK40/EGLN3 (miR-31), PDCD4 (miR-21), suppressing inflammation, promoting apoptosis, and inhibiting ESCC development. Moreover, ESCC-bearing Zn-deficient (ZD) rats receiving Zn medication showed a 47% decrease in ESCC incidence vs. Zn-untreated controls. Zn treatment eliminated ESCCs by affecting a spectrum of biological processes that included downregulation of expression of the two miRs and miR-31-controlled inflammatory pathway, stimulation of miR-21-PDCD4 axis apoptosis, and reversal of the ESCC metabolome: with decrease in putrescine, increase in glucose, accompanied by downregulation of metabolite enzymes ODC and HK2. Thus, Zn treatment or miR-31/21 silencing are effective therapeutic strategies for ESCC in this rodent model and should be examined in the human counterpart exhibiting the same biological processes