In recent years, the field of quantitative structure−activity/ property relationship (QSAR/QSPR) modeling has developed into a stable technology capable of reliably predicting new bioactive molecules. With the availability of inexpensive commercial sources of both synthetic chemicals and bioactivity assays, a cheminformatics-savvy scientist can readily establish a virtual drug discovery enterprise. A skilled computational chemist can not only develop a computer-aided drug discovery pipeline but also acquire or have the drug candidates made inexpensively for economical screening of desired ontarget activity, critical off-target effects, and essential drug-likeness properties. As part of our drug discovery pipeline, a novel machine-learning model was built to relate chemical structures of synthetically accessible molecules to their prices. The model was trained from our "in stock" and "made on demand" diverse chemical entities, ranging
The article considers the existing methods used in the problem of geodetic monitoring of structures, analyzes the possibilities and gives a preliminary assessment of the accuracy of their use in monitoring high-rise structures. Methods have been identified that allow obtaining measurement results with a high sampling rate and have the potential for automation. Methods have been identified that allow solving the problem of calculating the daily fluctuations of a structure from the effects of solar radiation and wind load separately from the values of heel and draft.
The article is related to the field of geodetic and engineering construction monitoring of building structures in the form of rod systems. It investigates the measurement accuracy of the compression deformation of the rod. As an example, there is considered a vertical rectilinear rod of high flexibility, loaded with a longitudinal axial force. Experience demonstrates that the rod, under the influence of an axial compressive load not exceeding the permissible design values, retains its original form of equilibrium and stability. At the same time, it works in the field of elastic compression deformations. As the load increases to its critical values, there occurs a particular state of the element when the form of equilibrium becomes unstable, and at any moment, it can turn from a straight line into a curvilinear one with a slight external influence or as a result of position errors. This is accompanied by large displacements and permanent deformations. The importance of monitoring is noted when a building structure with similar constructions, for example, is situated in the area of development of negative natural and anthropogenic processes. As a result, the load on some elements may increase to critical values due to uneven horizontal and vertical displacement and inclination of the structure, including vibrations, etc. Attention is focused on the fact that the complex of engineering and technical measurements should show, with the necessary completeness, reliability and accuracy of the value, the nature and dynamics of changes in the external load on the elements of the building structure, changes in internal forces and stresses in them, the development of deformations (changes in the size and shape of equilibrium). There is explained the accuracy with which it is necessary to measure the displacement of the rod end during the deformation. There was derived the dependence with the help of which it is possible to see the root-mean-square error of the displacement measuring that depends on the choice of the maximum stress deviation in the sections of the rod made of a certain material. There is laid out the calculation of the maximum stress deviation based on the stability and flexibility of the rod.
Due to the emergence of modern requirements for providing the necessary information to state authorities and local self-government bodies, interested enterprises, institutions and organizations, as well as citizens in order to regulate land and other relations, determine the amount of land fees and the value of land as part of natural resources, control over the use and protection of land, economic, environmental justification business plans and economic projects there was a need to analyze the practice of organizing geodetic, cartographic and cadastral works abroad on the example of consideration of the history and current state of cartographic and geodetic support, cadastral works on the territory of the Czech Republic. The formulated purpose and objectives of the study led to the use of general scientific approaches, logical laws of drawing conclusions, special methods of cognition. In carrying out the tasks, the research was based on the world experience of using the descriptive method, the historical and typological method based on complex and systematic approaches. The information base of the research was collections of scientific papers, periodical professional publications, Internet resources, regulatory documents. The article describes the choice of effective methods of organizing geodetic, cartographic and cadastral works abroad by the example of considering the history, current state and experience of cadastral works on the territory of the Czech Republic. The practical significance is noted by the target direction of this study for the needs of specialists in the geodetic industry, for land surveyors, for specialists in organizing effective work on methods and methods of collecting spatial data that can provide operational automated receipt of cartographic information with a given accuracy and the necessary amount of information for both the needs of the country and interested users of various industries. The implementation of the geospatial data infrastructure in the republic, which is accessible to everyone on the Internet, is investigated.
Many building structures are considered as rod systems. Bearing elements of rod systems are under load and experience large stresses and deformations. When external loads increase, these stresses and strains also increase. There may come a point where some elements lack strength, stiffness or stability. Such cases may arise due to uneven settlement and roll of the structure in conjunction with errors in the manufacture and installation of structures, insufficient development of projects, etc. One of the main measures for the timely prevention of emergency situations is the properly organized monitoring of the stress-strain state of the elements. In this paper, we consider a model of stressed structure, which combines elements in the form of flexible deformable rods and elements acting on them, represented by force vectors. As an example, we consider a structure of two vertical rectilinear rods pointing along one plumb line and connected in a node. The lower rod is pinched in the base and is a load bearing element. The upper rod is an external load for the lower one and is represented by the equivalent force vector. In theory, the lines of action of forces lie on one vertical line, so there are no other forces and moments besides axial longitudinal forces; the forces are applied at one point with given coordinates. When constructing the rod system, each rod must be set to a given design position. There will be position errors of the elements during the installation phase of the structure. Position errors are generally represented by errors in the specified angles of inclination of the rods and errors in the position of the ends of the rods in the assembly. In a stressed structure, these errors are equivalent to the errors of the force vectors. A modified system of force vectors arises. In such a system, due to position errors, a horizontal force arises which has the main influence on the stability of the supporting flexible rod when the external load increases.
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