scholarly journals GLAM: An adaptive graph learning method for automated molecular interactions and properties predictions

2022 ◽  
Author(s):  
Yuquan Li ◽  
Chang-Yu Hsieh ◽  
Ruiqiang Lu ◽  
Xiaoqing Gong ◽  
Xiaorui Wang ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Molecular Interactions ◽  
High Efficiency ◽  
Low Cost ◽  
Prediction Performance ◽  
Traditional Methods ◽  
Graph Learning ◽  
Drug Candidates ◽  
Manual Intervention ◽  
High Prediction

Abstract Improving drug discovery efficiency is a core and long-standing challenge in drug discovery. For this purpose, many graph learning methods have been developed to search potential drug candidates with fast speed and low cost. In fact, the pursuit of high prediction performance on a limited number of datasets has crystallized them, making them lose advantage in repurposing to new data generated in drug discovery. Here we propose a flexible method that can adapt to any dataset and make accurate predictions. The proposed method employs an adaptive pipeline to learn from a dataset and output a predictor. Without any manual intervention, the method achieves far better prediction performance on all tested datasets than traditional methods, which are based on hand-designed neural architectures and other fixed items. In addition, we found that the proposed method is more robust than traditional methods and can provide meaningful interpretability. Given the above, the proposed method can serve as a reliable method to predict molecular interactions and properties with high adaptability, performance, robustness and interpretability. This work would take a solid step forward to the purpose of aiding researchers to design better drugs with high efficiency.

Influence of MBE Growth Conditions on Dislocation Densities of GaAs/Ge Epilayers Grown on Silicon Substrates

1985 ◽  
Vol 43 ◽  
pp. 364-365
Author(s):  
K.M. Hones ◽  
P. Sheldon ◽  
B.G. Yacobi ◽  
A. Mason
Keyword(s):  
High Efficiency ◽  
Lattice Mismatch ◽  
Low Cost ◽  
Growth Conditions ◽  
Nonradiative Recombination ◽  
Device Structure ◽  
Si Substrates ◽  
Transmission Electron ◽  
Dislocation Densities ◽  
Dislocation Type

There is increasing interest in growing epitaxial GaAs on Si substrates. Such a device structure would allow low-cost substrates to be used for high-efficiency cascade- junction solar cells. However, high-defect densities may result from the large lattice mismatch (∼4%) between the GaAs epilayer and the silicon substrate. These defects can act as nonradiative recombination centers that can degrade the optical and electrical properties of the epitaxially grown GaAs. For this reason, it is important to optimize epilayer growth conditions in order to minimize resulting dislocation densities. The purpose of this paper is to provide an indication of the quality of the epitaxially grown GaAs layers by using transmission electron microscopy (TEM) to examine dislocation type and density as a function of various growth conditions. In this study an intermediate Ge layer was used to avoid nucleation difficulties observed for GaAs growth directly on Si substrates. GaAs/Ge epilayers were grown by molecular beam epitaxy (MBE) on Si substrates in a manner similar to that described previously.

Improvement of Ti/RuO2–IrO2 Anode Lifetime and Electrocatalytical Properties by Using an Eco-Friendly Thermal Decomposition Method Using Polyvinyl Alcohol as Solvent

2019 ◽  
Author(s):  
Charlys Bezerra ◽  
Géssica Santos ◽  
Marilia Pupo ◽  
Maria Gomes ◽  
Ronaldo Silva ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Polyvinyl Alcohol ◽  
High Efficiency ◽  
Electrochemical Impedance ◽  
Pechini Method ◽  
Low Cost ◽  
Charge Transfer Resistance ◽  
Transfer Resistance ◽  
Calcination Temperatures ◽  
Service Lifetime

<p>Electrochemical oxidation processes are promising solutions for wastewater treatment due to their high efficiency, easy control and versatility. Mixed metal oxides (MMO) anodes are particularly attractive due to their low cost and specific catalytic properties. Here, we propose an innovative thermal decomposition methodology using <a>polyvinyl alcohol (PVA)</a> as a solvent to prepare Ti/RuO<sub>2</sub>–IrO<sub>2</sub> anodes. Comparative anodes were prepared by conventional method employing a polymeric precursor solvent (Pechini method). The calcination temperatures studied were 300, 400 and 500 °C. The physical characterisation of all materials was performed by X-ray diffraction and scanning electron microscopy coupled with energy dispersive spectroscopy, while electrochemical characterisation was done by cyclic voltammetry, accelerated service lifetime and electrochemical impedance spectroscopy. Both RuO<sub>2</sub> and IrO<sub>2</sub> have rutile-type structures for all anodes. Rougher and more compact surfaces are formed for the anodes prepared using PVA. Amongst temperatures studied, 300 °C using PVA as solvent is the most suitable one to produce anodes with expressive increase in voltammetric charge (250%) and accelerated service lifetime (4.3 times longer) besides reducing charge-transfer resistance (8 times lower). Moreover, the electrocatalytic activity of the anodes synthesised with PVA toward the Reactive Blue 21 dye removal in chloride medium (100 % in 30 min) is higher than that prepared by Pechini method (60 min). Additionally, the removal total organic carbon point out improved mineralisation potential of PVA anodes. Finally, this study reports a novel methodology using PVA as solvent to synthesise Ti/RuO<sub>2</sub>–IrO<sub>2</sub> anodes with improved properties that can be further extended to synthesise other MMO compositions.</p>

Application of Advanced Technologies in Natural Product Research: A Review with Special Emphasis on ADMET Profiling

2020 ◽  
Vol 21 (10) ◽  
pp. 751-767
Author(s):  
Pobitra Borah ◽  
Sangeeta Hazarika ◽  
Satyendra Deka ◽  
Katharigatta N. Venugopala ◽  
Anroop B. Nair ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Natural Product ◽  
Dynamic Range ◽  
Early Stage ◽  
Attrition Rate ◽  
Drug Candidates ◽  
Advanced Technologies ◽  
Natural Product Research ◽  
The Status ◽  
Safety Parameters

The successful conversion of natural products (NPs) into lead compounds and novel pharmacophores has emboldened the researchers to harness the drug discovery process with a lot more enthusiasm. However, forfeit of bioactive NPs resulting from an overabundance of metabolites and their wide dynamic range have created the bottleneck in NP researches. Similarly, the existence of multidimensional challenges, including the evaluation of pharmacokinetics, pharmacodynamics, and safety parameters, has been a concerning issue. Advancement of technology has brought the evolution of traditional natural product researches into the computer-based assessment exhibiting pretentious remarks about their efficiency in drug discovery. The early attention to the quality of the NPs may reduce the attrition rate of drug candidates by parallel assessment of ADMET profiling. This article reviews the status, challenges, opportunities, and integration of advanced technologies in natural product research. Indeed, emphasis will be laid on the current and futuristic direction towards the application of newer technologies in early-stage ADMET profiling of bioactive moieties from the natural sources. It can be expected that combinatorial approaches in ADMET profiling will fortify the natural product-based drug discovery in the near future.

Current Approaches to Drug Discovery for Chagas Disease: Methodological Advances

2019 ◽  
Vol 22 (8) ◽  
pp. 509-520
Author(s):  
Cauê B. Scarim ◽  
Chung M. Chin
Keyword(s):  
Drug Discovery ◽  
Chagas Disease ◽  
Drug Candidates ◽  
Lead Compounds ◽  
New Drug ◽  
Compound Libraries ◽  
Screening Assays ◽  
Cruzi Infection

Background: In recent years, there has been an improvement in the in vitro and in vivo methodology for the screening of anti-chagasic compounds. Millions of compounds can now have their activity evaluated (in large compound libraries) by means of high throughput in vitro screening assays. Objective: Current approaches to drug discovery for Chagas disease. Method: This review article examines the contribution of these methodological advances in medicinal chemistry in the last four years, focusing on Trypanosoma cruzi infection, obtained from the PubMed, Web of Science, and Scopus databases. Results: Here, we have shown that the promise is increasing each year for more lead compounds for the development of a new drug against Chagas disease. Conclusion: There is increased optimism among those working with the objective to find new drug candidates for optimal treatments against Chagas disease.

Targeted Protein Degradation: "The Gold Rush is On!"

2020 ◽  
Vol 7 (1) ◽  
pp. 4-16
Author(s):  
Daria Kotlarek ◽  
Agata Pawlik ◽  
Maria Sagan ◽  
Marta Sowała ◽  
Alina Zawiślak-Architek ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Protein Degradation ◽  
Small Molecule ◽  
Gold Rush ◽  
European Company ◽  
Drug Candidates ◽  
Protein Inhibition ◽  
Small Molecule Drug ◽  
Therapeutic Benefits ◽  
Talent Pool

Targeted Protein Degradation (TPD) is an emerging new modality of drug discovery that offers unprecedented therapeutic benefits over traditional protein inhibition. Most importantly, TPD unlocks the untapped pool of the proteome that to date has been considered undruggable. Captor Therapeutics (Captor) is the fourth global, and first European, company that develops small molecule drug candidates based on the principles of targeted protein degradation. Captor is located in Basel, Switzerland and Wroclaw, Poland and exploits the best opportunities of the two sites – experience and non-dilutive European grants, and talent pool, respectively. Through over $38 M of funding, Captor has been active in three areas of TPD: molecular glues, bi-specific degraders and direct degraders, ObteronsTM.

Contradiction Analysis and Solution in the R&D of High-Power Solar LED Street Lamp Controller

2019 ◽  
Vol 12 (1) ◽  
pp. 12-19
Author(s):  
Zhengwang Xu ◽  
Wei Mei ◽  
Jiaqi Yu ◽  
Jiarui Zhang ◽  
Yuchun Yi ◽  
...  
Keyword(s):  
Power Supply ◽  
High Efficiency ◽  
Low Cost ◽  
Solar Panel ◽  
Battery Voltage ◽  
Supply Circuit ◽  
Led Light ◽  
Power Supply Circuit ◽  
Side Mode ◽  
Dual Power

As being restricted by factors such as cost, efficiency and size, the development of high-power solar LED street light controller is faced with plenty of difficulties. In case that a structure of two independent DC/DC is applied as the main circuit, it has to face problems such as large size and high cost; in case of applying the bidirectional BUCK/BOOST circuit, it requires change-over switches to control the solar panel and LED light. As being restricted by withstanding voltage, on-resistance and cost, a PMOS device cannot be used as the change-over switch of solar panel and LED light. However, when being used as a change-over switch, an NMOS device must apply the low-side mode under which the negative ends of the mentioned three parts are cut off. In the condition of applying the low-side mode, a differential circuit must be used to detect the voltage of the solar panel. Furthermore, in order to make sure batteries can still be regularly charged after wearing out in daylight, the controller must be supplied with power through a dual power supply circuit that can obtain power from both the solar panel and the battery. The demander has a requirement on extremely low standby power consumption of the product, and thus it is necessary to minimize the circuit that is live while working in standby mode. Methods: The bidirectional BUCK/BOOST circuit structure is applied to the main circuit to realize a higher change-over efficiency while giving considerations to both cost and size. The NMOS device, model IRFB4410ZPBF, with a price of about three yuan, is used as the switching device, and the low-side mode is applied, that is the switches inserted in between negative end of the solar panel or LED light and that of the DC/DC circuit. The low-cost rail-to-rail operational amplifier LM358 is used to form a differential amplification circuit for detecting the voltage of the solar panel. A XL1509-12E1 chip that only costs 0.88 yuan/pc is selected as the main change-over chip for the power supply, which has realized the highly-efficient and low-cost change-over of the power supply. A dual power supply circuit and a step-down protective circuit are designed for the XL1509-12E1 change-over chip. By comparing solar panel voltage with battery voltage, the solar panel booting circuit is realized. Only when solar panel voltage is higher than battery voltage, does the system program start to power it up for running, so that the outage of most of the circuits of the system under standby mode does not consume energy. Furthermore, the solar panel voltage detecting circuit, the solar panel booting circuit and several return difference functions are corrected during system debugging. Results: The circuit board of the entire controller features small size, low cost and high efficiency. It measures about 100*62*18mm in size, costs about 60 yuan, and the charge/discharge change-over efficiency reaches up to over 95%. The controller has many functions: it is capable of operating within a large scope, in which, solar panel voltage is subject to 15~50V, LED light voltage is subject to 15~60V, battery voltage is subject to 10~35V and battery-end charge/discharge current is 10A; it is capable of adapting to monocrystalline silicon/multicrystalline silicon/thin-film and many other kinds of solar panels, as well as lithium/lead-acid and many other kinds of batteries; it is capable of detecting the conversion of day and night, automatically controlling charging and discharging and automatically making adaptive adjustment according to seasonal variations; the current to be consumed during standby will be maintained below 3mA, and thus the power consumption is extremely low. Conclusion: By selecting the bidirectional BUCK/BOOST circuit structure, applying low-side mode for switching of solar panel and LED light, using a differential circuit to detect solar panel voltage, using a low-cost DC/DC chip to realize power supply change-over, designing a dual power supply circuit, introducing solar panel booting circuit and other hardware design, as well as MPPT algorithm, state recognition and control, return difference control and other software design, a solar LED street light control product featuring small size, low cost, high efficiency and multiple functions is successfully developed.

scholarly journals Chemical Modification of Combusted Coal Gangue for U(VI) Adsorption: Towards a Waste Control by Waste Strategy

2021 ◽  
Vol 13 (15) ◽  
pp. 8421
Author(s):  
Yuan Gao ◽  
Jiandong Huang ◽  
Meng Li ◽  
Zhongran Dai ◽  
Rongli Jiang ◽  
...  
Keyword(s):  
Structural Analysis ◽  
High Efficiency ◽  
Low Cost ◽  
Chemical Activation ◽  
Cost Effective ◽  
Coal Gangue ◽  
Order Kinetic ◽  
Practical Applications ◽  
Detailed Structural Analysis ◽  
Alkaline Conditions

Uranium mining waste causes serious radiation-related health and environmental problems. This has encouraged efforts toward U(VI) removal with low cost and high efficiency. Typical uranium adsorbents, such as polymers, geopolymers, zeolites, and MOFs, and their associated high costs limit their practical applications. In this regard, this work found that the natural combusted coal gangue (CCG) could be a potential precursor of cheap sorbents to eliminate U(VI). The removal efficiency was modulated by chemical activation under acid and alkaline conditions, obtaining HCG (CCG activated with HCl) and KCG (CCG activated with KOH), respectively. The detailed structural analysis uncovered that those natural mineral substances, including quartz and kaolinite, were the main components in CCG and HCG. One of the key findings was that kalsilite formed in KCG under a mild synthetic condition can conspicuous enhance the affinity towards U(VI). The best equilibrium adsorption capacity with KCG was observed to be 140 mg/g under pH 6 within 120 min, following a pseudo-second-order kinetic model. To understand the improved adsorption performance, an adsorption mechanism was proposed by evaluating the pH of uranyl solutions, adsorbent dosage, as well as contact time. Combining with the structural analysis, this revealed that the uranyl adsorption process was mainly governed by chemisorption. This study gave rise to a utilization approach for CCG to obtain cost-effective adsorbents and paved a novel way towards eliminating uranium by a waste control by waste strategy.

scholarly journals Automation of absolute protein-ligand binding free energy calculations for docking refinement and compound evaluation

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Germano Heinzelmann ◽  
Michael K. Gilson
Keyword(s):  
Free Energy ◽  
Early Stage ◽  
Binding Free Energy ◽  
Low Cost ◽  
Free Energy Calculations ◽  
Free Energies ◽  
Energy Calculations ◽  
Drug Candidates ◽  
Binding Free Energy Calculations ◽  
Binding Free Energies

AbstractAbsolute binding free energy calculations with explicit solvent molecular simulations can provide estimates of protein-ligand affinities, and thus reduce the time and costs needed to find new drug candidates. However, these calculations can be complex to implement and perform. Here, we introduce the software BAT.py, a Python tool that invokes the AMBER simulation package to automate the calculation of binding free energies for a protein with a series of ligands. The software supports the attach-pull-release (APR) and double decoupling (DD) binding free energy methods, as well as the simultaneous decoupling-recoupling (SDR) method, a variant of double decoupling that avoids numerical artifacts associated with charged ligands. We report encouraging initial test applications of this software both to re-rank docked poses and to estimate overall binding free energies. We also show that it is practical to carry out these calculations cheaply by using graphical processing units in common machines that can be built for this purpose. The combination of automation and low cost positions this procedure to be applied in a relatively high-throughput mode and thus stands to enable new applications in early-stage drug discovery.

scholarly journals A Multi-Loop Vehicle-Counting Method under Gray Mode and RGB Mode

2021 ◽  
Vol 11 (15) ◽  
pp. 6831
Author(s):  
Yue Chen ◽  
Jian Lu
Keyword(s):  
Intelligent Transportation Systems ◽  
High Efficiency ◽  
Road Traffic ◽  
Low Cost ◽  
Rapid Development ◽  
Intelligent Transportation ◽  
Transportation Systems ◽  
Counting Method ◽  
Moving Vehicle ◽  
Available Information

With the rapid development of road traffic, real-time vehicle counting is very important in the construction of intelligent transportation systems (ITSs). Compared with traditional technologies, the video-based method for vehicle counting shows great importance and huge advantages in its low cost, high efficiency, and flexibility. However, many methods find difficulty in balancing the accuracy and complexity of the algorithm. For example, compared with traditional and simple methods, deep learning methods may achieve higher precision, but they also greatly increase the complexity of the algorithm. In addition to that, most of the methods only work under one mode of color, which is a waste of available information. Considering the above, a multi-loop vehicle-counting method under gray mode and RGB mode was proposed in this paper. Under gray and RGB modes, the moving vehicle can be detected more completely; with the help of multiple loops, vehicle counting could better deal with different influencing factors, such as driving behavior, traffic environment, shooting angle, etc. The experimental results show that the proposed method is able to count vehicles with more than 98.5% accuracy while dealing with different road scenes.

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