Empowering pharmacoinformatics by linked life science data

With the public availability of large data sources such as ChEMBLdb and the Open PHACTS Discovery Platform, retrieval of data sets for certain protein targets of interest with consistent assay conditions is no longer a time consuming process. Especially the use of workflow engines such as KNIME or Pipeline Pilot allows complex queries and enables to simultaneously search for several targets. Data can then directly be used as input to various ligand- and structure-based studies. In this contribution, using in-house projects on P-gp inhibition, transporter selectivity, and TRPV1 modulation we outline how the incorporation of linked life science data in the daily execution of projects allowed to expand our approaches from conventional Hansch analysis to complex, integrated multilayer models.     

Effect of the Scanning Step on the Surface Quality of Microdevices in Femtosecond-Laser Micromachining and its Optimization

Direct writing technique is usually used in femtosecond-laser two-photon micromachining. The size of the scanning step has important influence on the surface quality and machining efficiency of microdevices. According to the mechanism of two-photon polymerization combining the distribution function of the light intensity and the free-radical-concentration theory, we establish the mathematical model of coverage of solidification unit and analyze the effect of coverage on the machining quality and efficiency of microdevices. Using the principle of exposure equivalence, we also obtain the analytic expression of the relationship between the surface-quality characteristic parameters of microdevices and the scanning step and carry out the numerical simulation and experiment. The results show that the scanning step has little influence on the surface quality of the line when it is much smaller than the size of the solidification unit. However, when the scanning step is gradually increasing, the smoothness of the line surface is reduced rapidly, and the surface quality becomes worse drastically. For stereo-device processing with different slopes, we propose a kind three-dimensional continuous-variable scanning method and provide the calculation expression of the scanning step. From the experimental example of fabricating a spherical structure, we show that, compared with the fixed-step scanning method, the continuous-variable scanning-step method should be used to improve the surface quality of microdevices.     

Holographic window for solar power generation

A new photovoltaic generation unit based on the application of holographic technologies called a Holo-Window is proposed in this work. The basic principle and the optical configuration used for the basic experimental unit are described. Suitable fabrication technology for a hologram with the broadband spectrum required to provide the appropriate sunlight capture capability is then discussed. Finally, a laboratory-prototype Holo-Window unit was developed and its performance was evaluated.     

Structure–electrochemical properties correlations of some phenol derivatives investigated by electrochemical techniques

A series of 25 phenol derivative compounds having potential antioxidant capacity were studied by cyclic voltammetry and square-wave voltammetry, in order to estimate the electrochemical parameters of the redox process occurring at the graphite electrode. A correlation between the structure of phenol derivatives, the peak potential, the HOMO–LUMO gap and their antioxidant activity lead to a qualitative classification of the studied compounds as a function of the increase of their antioxidant capacity.     

The periodic table and the model of emerging truth

The periodic table may be seen as the most successful example of inquiry in the history of science, both in terms of practical application and theoretic understanding. As such, it serves as a model for truth as it emerges from inquiry. This paper offers a sketch of a central moment in the history of chemistry that illustrates an intuitive metamathematical construction, a model of emerging truth (MET). The MET, reflecting the structure the surrounds the periodic table, attempts to capture the salient epistemological elements that warrant truth claims based on sets of models that are progressive in light of both empirical and theoretical advance seen over time.