Automated evaluation of consistency within the PubChem Compound database

Abstract The rodenticide brodifacoum is highly toxic to mammals and birds, and extremely toxic to fish. It is a highly cumulative poison due to its high lipophilicity and extremely slow elimination. For this reason, it may be interesting to find similar compounds in order to enlarge the spectrum of vitamin K epoxide reductase enzyme inhibitors used today in pest control. We used the Similar Compounds search type of the Chemical Structure Search of the PubChem Compound Database to locate records that are similar to the chemical structure of brodifacoum, using pre-specified similarity thresholds. Using the threshold ≥ than 95% for the similar structures criteria, we found 14 compounds (from over 30 million entries) that meet this criteria. Two of these compounds have a better binding affinity to vitamin K epoxide reductase enzyme than brodifacoum, but the binding energy of the other 12 substances is also high, having identical or lower lipophilicity; consequently, they will eliminate faster, possibly lacking a part of the adverse effects.

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IN SILICO ANALYSIS RELATED TO TIGR4 STRAIN IN STREPTOCOCCUS PNEUMONIAE

Asian Journal of Pharmaceutical and Clinical Research ◽

10.22159/ajpcr.2018.v11i4.23731 ◽

2018 ◽

Vol 11 (4) ◽

pp. 96

Author(s):

Balasankar Karavadi ◽

Pooja Suresh

Keyword(s):

Streptococcus Pneumoniae ◽

Binding Energy ◽

In Silico Analysis ◽

Melissa Officinalis ◽

Docking Analysis ◽

Pubchem Compound ◽

Drug Score ◽

Compound Database ◽

Natural Components ◽

Silico Analysis

Objective: Numerous current investigations are done on the efficiency of natural components to combat the invasion by Streptococcus pneumoniae – strain TIGR4; the main objective is to propose the most favorable ligand compound that could be effective to target the protein.Methods: The normal segments from the Melissa officinalis are docked against serine/threonine protein kinase (STPK) receptor. The tools and programming utilized are modeler v 9.10 for displaying the protein structure, PubChem compound database to recover the synthetic structure of the ligands. ADMET was used to know the toxicity of the ligands and data warrior and the docking analysis was done by PyRx.Result: The results show that 5-cedranone compounds satisfy the ADMET properties and are more favorable to bind with STPK receptor. The drug score of 5-cedranone is 0.4572 and the m binding energy is −7.9.Conclusions: The amino acid residue for the least binding energy for STPK is Ser 175 and Thr 167. Based on the ADMET analysis, 5-cedranone shows moderate cLogP and cLogS values and we predict 5-cedranone may not produce any side effects.

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DEVELOPMENT OF AUTOMATED EVALUATION OF POSITIONING ACCURACY FOR SPECIALIZED NETWORKS’ POINTS IN TRILATERATION NETWORKS

Наука. Исследования. Практика: сборник избранных статей по материалам Международной научной конференции (Санкт-Петербург, Октябрь 2020) ◽

10.37539/srp293.2020.70.81.003 ◽

2020 ◽

Author(s):

Мурат Газизович Мустафин ◽

Глеб Андреевич Фролов

Keyword(s):

Coordinate System ◽

Visual Basic ◽

Microsoft Excel ◽

Positioning Accuracy ◽

Automated Evaluation ◽

Visual Basic For Applications ◽

Multiple Configurations

В данной работе рассмотрен принцип работы созданного алгоритма, позволяющего автоматически определять среднюю квадратическую погрешность планового положения пунктов сетей трилатерации и представлены результаты автоматизации данного процесса при различных конфигурациях сети, с использованием пакетов Microsoft Excel, Visual Basic for Applications. This paper presents automatic solution for evaluating accuracy of positioning for specialized networks’ points in a plane coordinate system. The paper presents results of automation of this process through analysis of multiple configurations of trilateral networks using Microsoft Excel, Visual Basic for Applications.

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Language Features for Automated Evaluation of Cognitive Behavior Psychotherapy Sessions

10.21437/interspeech.2018-1518 ◽

2018 ◽

Cited By ~ 2

Author(s):

Nikolaos Flemotomos ◽

Victor Martinez ◽

James Gibson ◽

David Atkins ◽

Torrey Creed ◽

...

Keyword(s):

Cognitive Behavior ◽

Automated Evaluation

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How Do Machines Learn? Artificial Intelligence as a New Era in Medicine

Journal of Personalized Medicine ◽

10.3390/jpm11010032 ◽

2021 ◽

Vol 11 (1) ◽

pp. 32

Author(s):

Oliwia Koteluk ◽

Adrian Wartecki ◽

Sylwia Mazurek ◽

Iga Kołodziejczak ◽

Andrzej Mackiewicz

Keyword(s):

Artificial Intelligence ◽

Machine Learning ◽

Health Care ◽

Medical Data ◽

General Process ◽

New Era ◽

Automated Evaluation ◽

Machine Learning Applications ◽

And Training ◽

Current Standards

With an increased number of medical data generated every day, there is a strong need for reliable, automated evaluation tools. With high hopes and expectations, machine learning has the potential to revolutionize many fields of medicine, helping to make faster and more correct decisions and improving current standards of treatment. Today, machines can analyze, learn, communicate, and understand processed data and are used in health care increasingly. This review explains different models and the general process of machine learning and training the algorithms. Furthermore, it summarizes the most useful machine learning applications and tools in different branches of medicine and health care (radiology, pathology, pharmacology, infectious diseases, personalized decision making, and many others). The review also addresses the futuristic prospects and threats of applying artificial intelligence as an advanced, automated medicine tool.

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Automated evaluation of the surface point quality in dimensional X-ray computed tomography

tm - Technisches Messen ◽

10.1515/teme-2019-0116 ◽

2020 ◽

Vol 87 (2) ◽

pp. 111-121 ◽

Cited By ~ 2

Author(s):

Andreas Michael Müller ◽

Lorenz Butzhammer ◽

Florian Wohlgemuth ◽

Tino Hausotte

Keyword(s):

Computed Tomography ◽

Surface Point ◽

Random Measurement Error ◽

X Ray ◽

Random Measurement ◽

Automated Evaluation ◽

Dimensional Measurements ◽

X Ray Computed ◽

Model Measurement

AbstractX-ray computed tomography (CT) enables dimensional measurements of numerous measurands with a single scan, including the measurement of inner structures. However, measurement artefacts complicate the applicability of the technology in some cases. This paper presents a methodology to assess the surface point quality of computed tomography measurements without the requirement of a CAD model. Measurement artefacts lowering the surface point quality can therefore automatically be detected. The correlation of quality values with the random measurement error is demonstrated. The presented method can in principle be used to weight single fit points to reduce the measurement uncertainty of CT measurements.

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Sensors in the Autoclave-Modelling and Implementation of the IoT Steam Sterilization Procedure Counter

Sensors ◽

10.3390/s21020510 ◽

2021 ◽

Vol 21 (2) ◽

pp. 510

Author(s):

Lukas Boehler ◽

Mateusz Daniol ◽

Ryszard Sroka ◽

Dominik Osinski ◽

Anton Keller

Keyword(s):

The Body ◽

Surgical Instruments ◽

Sensor System ◽

Temperature Profiles ◽

Measured Temperature ◽

Steam Sterilization ◽

Automated Evaluation ◽

Normative Requirements ◽

Thermal Simulations ◽

The Relationship

Surgical procedures involve major risks, as pathogens can enter the body unhindered. To prevent this, most surgical instruments and implants are sterilized. However, ensuring that this process is carried out safely and according to the normative requirements is not a trivial task. This study aims to develop a sensor system that can automatically detect successful steam sterilization on the basis of the measured temperature profiles. This can be achieved only when the relationship between the temperature on the surface of the tool and the temperature at the measurement point inside the tool is known. To find this relationship, the thermodynamic model of the system has been developed. Simulated results of thermal simulations were compared with the acquired temperature profiles to verify the correctness of the model. Simulated temperature profiles are in accordance with the measured temperature profiles, thus the developed model can be used in the process of further development of the system as well as for the development of algorithms for automated evaluation of the sterilization process. Although the developed sensor system proved that the detection of sterilization cycles can be automated, further studies that address the possibility of optimization of the system in terms of geometrical dimensions, used materials, and processing algorithms will be of significant importance for the potential commercialization of the presented solution.

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XRD Data Visualization, Processing and Analysis with d1Dplot and d2Dplot Software Packages

Proceedings ◽

10.3390/proceedings2020062009 ◽

2020 ◽

Vol 62 (1) ◽

pp. 9

Author(s):

Oriol Vallcorba ◽

Jordi Rius

Keyword(s):

Data Analysis ◽

Data Visualization ◽

X Ray Diffraction ◽

Specific Data ◽

X Ray ◽

Software Packages ◽

Compound Database ◽

Synchrotron Light ◽

User Friendly ◽

Transformation Processes

The d1Dplot and d2Dplot computer programs have been developed as user-friendly tools for the inspection and processing of 1D and 2D X-ray diffraction (XRD) data, respectively. d1Dplot provides general tools for data processing and includes the ability to generate comprehensive 2D plots of multiple patterns to easily follow transformation processes. d2Dplot is a full package for 2D XRD data. Besides general processing tools, it includes specific data analysis routines for the application of the through-the-substrate methodology [Rius et al. IUCrJ 2015, 2, 452–463]. Both programs allow the creation of a user compound database for the identification of crystalline phases. The software can be downloaded from the ALBA Synchrotron Light Source website and can be used free of charge for non-commercial and academic purposes.

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