Iskanje po katalogu digitalne knjižnice

Opis: Since December 2019, the new SARS-CoV-2-related COVID-19 disease has caused a global pandemic and shut down the public life worldwide. Several proteins have emerged as potential therapeutic targets for drug development, and we sought out to review the commercially available and marketed SARS-CoV-2-targeted libraries ready for high-throughput virtual screening (HTVS). We evaluated the SARS-CoV-2-targeted, protease-inhibitor-focused and protein–protein-interactioninhibitor-focused libraries to gain a better understanding of how these libraries were designed. The most common were ligand- and structure-based approaches, along with various filtering steps, using molecular descriptors. Often, these methods were combined to obtain the final library. We recognized the abundance of targeted libraries offered and complimented by the inclusion of analytical data; however, serious concerns had to be raised. Namely, vendors lack the information on the library design and the references to the primary literature. Few references to active compounds were also provided when using the ligand-based design and usually only protein classes or a general panel of targets were listed, along with a general reference to the methods, such as molecular docking for the structure-based design. No receptor data, docking protocols or even references to the applied molecular docking software (or other HTVS software), and no pharmacophore or filter design details were given. No detailed functional group or chemical space analyses were reported, and no specific orientation of the libraries toward the design of covalent or noncovalent inhibitors could be observed. All libraries contained pan-assay interference compounds (PAINS), rapid elimination of swill compounds (REOS) and aggregators, as well as focused on the drug-like model, with the majority of compounds possessing their molecular mass around 500 g/mol. These facts do not bode well for the use of the reviewed libraries in drug design and lend themselves to commercial drug companies to focus on and improve.
Ključne besede: targeted libraries, focused libraries, computer-aided drug design, virtual screening, in silico drug design, high-throughput virtual screening
Objavljeno v DKUM: 09.04.2025; Ogledov: 0; Prenosov: 7
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Ključne besede: medicinal chemistry, filtering chemical libraries, chemical space, HTVS, virtual screening, computer aided drug-design, in silico drug design, bioinformatics, chemoinformatic, compound library
Objavljeno v DKUM: 20.05.2024; Ogledov: 168; Prenosov: 26
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Opis: Although the designing of cutting-dies is a complex and experience-based process, it is poorly supported by conventional 3D CAD software. Thus, the majority of design activities, including the (re)modeling of those cutting die-components that are directly responsible for performing shaping operations on a sheet-metal stamping part, traditionally still need to be carried-out repetitively, separately, and manually by the designer. In order to eliminate some of these drawbacks and upgrade the capabilities of conventional 3D CAD software, this paper proposes a new methodology for the development of a parametric system capable of automatically performing a (re)modeling process of compound washer diesć cutting-components. The presented methodology integrates CATIA V5 built-in modules, including Part Design, Assembly Design and Knowledge Advisor, publication mechanism, and compound cutting die-design knowledge. The system developed by this methodology represents an 'intelligent' assembly template composed of two modules 'GAJA1' and 'GAJA2', respectively. 'GAJA1' is responsible for the direct input of the die-design problem regarding the shape, dimensions and material of the stamping part, its extraction in the form of geometric features, and the transferring of relevant design parameters and features to the module 'GAJA2'. 'GAJA2' interprets the current values for the input parameters and automatically performs the modeling process of cutting die-components, using die-design knowledge and the company's internal design and manufacturing standards. Experimental results show that the use of this system significantly shortens the modeling-time for cutting the die-components, improves the modeling-quality, and enables the training of inexperienced designers.
Ključne besede: parametrično modeliranje, rezalna orodja, računalniško podprti sistemi, inteligentno računalniško podprto konstruiranje, parametric modeling, cutting dies, computer-aided systems, knowledge-based design
Objavljeno v DKUM: 10.07.2015; Ogledov: 3207; Prenosov: 55
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Ključne besede: information systems, MIS, data structure, data, warehousing, data warehousing, models, data base, CD-ROM, computer diskette, enterprise, products, ordering sets, business function, human resource management, human resources, sampling, design, application, modelling, electronic commerce
Objavljeno v DKUM: 01.06.2012; Ogledov: 4116; Prenosov: 176
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Opis: The use of contemporary technologies of Computer Assisted Design (CAD), combined with latest rapid prototyping, tooling and manufacturing, with traditional CT scanning techniques and high medical skills are used as instruments for better diagnostic visualization, simulation of procedures and treatment of patients with craniofacial deformities. They also improve the overall performances of medical and nursing staff thus influencing the quality of medical service. Patients with congenital defects, orthognathic deformities, deformities after malignancy treatment or after craniofacial traumatic injuries of different severities are of particular interests due to both aesthetic and functional alterations. The paper presents two clinical cases - a patient with scull bone defect after brain hemorrhage and brain edema as well as a patient with hemifacial microsomia treated by surgery followed by implantation of titanium angular implant prepared by means of computer tomography scans, Computer Aided Design and Rapid Manufacturing technologies.
Ključne besede: rapid prototyping, computer assisted design, maxilla, scull, reconstructive surgery
Objavljeno v DKUM: 31.05.2012; Ogledov: 2356; Prenosov: 149
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