Relevant bibliographies by topics / Drug design computer graphics

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Drug design computer graphics'

Author: Grafiati
Published: 4 June 2021
Last updated: 12 February 2022

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Journal articles on the topic "Drug design computer graphics"

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Hol, W. G. J. "Protein crystallography, computer graphics and drug design." Pure and Applied Chemistry 59, no. 3 (January 1, 1987): 431–36. http://dx.doi.org/10.1351/pac198759030431.

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Hol, Wim G. J. "Protein Crystallography and Computer Graphics—toward Rational Drug Design." Angewandte Chemie International Edition in English 25, no. 9 (September 1986): 767–78. http://dx.doi.org/10.1002/anie.198607673.

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Ma, Jing. "The Application of Pattern Recognition Technology in Quantitative Drug Design." Advanced Materials Research 926-930 (May 2014): 3414–17. http://dx.doi.org/10.4028/www.scientific.net/amr.926-930.3414.

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Quantitative design focuses on drugs between biological activity and structure parameters of quantitative change rule, so as to apply these rules to guide the design and synthesis of new drugs to predict unknown compounds of biological activity, agent theory and inference mechanism of drugs. This paper briefly introduces the concept of quantitative drug design and computer graphics and its typical applications in pattern recognition, quantitative drug design, and introduces a quantitative drug design system based on pattern recognition, finally will point out their application prospects and some problems to be solved. Quantitative drug design is of great significance for the diagnosis of the disease.
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Hibert, M. "Graphics computer-aided receptor mapping: an efficient predictive tool for drug design." European Journal of Pharmacology 183, no. 2 (July 1990): 180. http://dx.doi.org/10.1016/0014-2999(90)93013-g.

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Hibert, M., M. W Gittos, D. N Middlemiss, and J. R Fozard. "Graphics computer-generated receptor mapping as a redictive tool for drug design." Journal of Molecular Graphics 4, no. 4 (December 1986): 227. http://dx.doi.org/10.1016/0263-7855(86)80055-8.

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Prabhu, S., and M. Arulperumjothi. "ON CERTAIN TOPOLOGICAL INDICES OF BENZENOID COMPOUNDS." JOURNAL OF ADVANCES IN CHEMISTRY 13, no. 8 (February 18, 2017): 6406–12. http://dx.doi.org/10.24297/jac.v13i8.5747.

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Drug discovery is mainly the result of chance discovery and massive screening of large corporate libraries of synthesized or naturally-occurring compounds. Computer aided drug design is an approach to rational drug design made possible by the recent advances in computational chemistry in various fields of chemistry, such as molecular graphics, molecular mechanics, quantum chemistry, molecular dynamics, library searching, prediction of physical, chemical, and biological properties. The structure of a chemical compound can be represented by a graph whose vertex and edge specify the atom and bonds respectively. Topological indices are designed basically by transforming a molecular graph into a number. A topological index is a numeric quantity of a molecule that is mathematically derived from the structural graph of a molecule. In this paper we compute certain topological indices of pyrene molecular graph. The topological indices are used in quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR) studies.Â
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Papakonstantinou, Eleni, Vasileios Megalooikonomou, and Dimitrios Vlachakis. "Dark Suite; a comprehensive toolbox for computer-aided drug design." EMBnet.journal 25 (March 13, 2020): e928. http://dx.doi.org/10.14806/ej.25.0.928.

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Dark Suite is a complete interactive software pipeline aiming to exploit the advantages of free software and modern programming. Besides two commands (installation and opening) on the command line, the handling and the program operation is done through a user’s friendly interface. This platform has a central graphical interface which allows the user to choose in what computational tool to work. Each computational tool has an interface. Dark Suite combines the functions of other programmes to create a pipeline for high-quality secondary effects through a friendly user interface. It is made to run on GNU/Linux distributions and its interface was built using JAVA to seamlessly integrate scientific tools written in Perl, Java, R and Python.
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Tapia, O., M. Paulino, and F. M. L. G. Stamato. "Computer assisted simulations and molecular graphics methods in molecular design. 1. Theory and applications to enzyme active-site directed drug design." Molecular Engineering 3, no. 4 (1994): 377–414. http://dx.doi.org/10.1007/bf01003761.

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Pei, Jianfeng, Jiaju Zhou, Guirong Xie, Hongming Chen, and Xianfeng He. "PARM: a practical utility for drug design." Journal of Molecular Graphics and Modelling 19, no. 5 (October 2001): 448–54. http://dx.doi.org/10.1016/s1093-3263(00)00104-2.

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Griffith, Renate, Tien T. T. Luu, James Garner, and Paul A. Keller. "Combining structure-based drug design and pharmacophores." Journal of Molecular Graphics and Modelling 23, no. 5 (April 2005): 439–46. http://dx.doi.org/10.1016/j.jmgm.2004.12.001.

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Dissertations / Theses on the topic "Drug design computer graphics"

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Ricketts, D. M. "Computer aided molecular design using a single user workstation." Thesis, University of Oxford, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.375319.

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Grandhee, Ashok A. "Design of a computer graphics laboratory." Ohio : Ohio University, 1985. http://www.ohiolink.edu/etd/view.cgi?ohiou1184005646.

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Kaplan, Craig S. "Computer graphics and geometric ornamental design /." Thesis, Connect to this title online; UW restricted, 2002. http://hdl.handle.net/1773/6887.

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Pfautz, Jonathan David. "Depth perception in computer graphics." Thesis, University of Cambridge, 2001. https://www.repository.cam.ac.uk/handle/1810/284360.

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Kandil, Sahar. "Computer aided drug design." Thesis, Cardiff University, 2009. http://orca.cf.ac.uk/55845/.

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Hepatitis C virus (HCV) chronic infection represents one of the major and still unresolved health problems. HCV infecting 3% of the world population, leading to chronic hepatitis, liver cirrhosis and hepatocellular carcinoma in addition to the extrahepatic manifestations. No efficient therapy exists; the standard dual treatment with peg IFN-alpha and ribavirin is effective only in 55% of the selected cases with substantial side effects in addition to the high cost. To date, there is no vaccine against HCV due to the high variability of the RNA genome. NS3 helicase is one of the non-structural proteins whose activity is indispensable for viral RNA replication and its inhibition is estimated to arrest viral proliferation and indirectly stimulate a cellular antiviral response against ds RNA. In our project we proposed to use structure based knowledge of the x-ray crystal structure of helicase enzyme to design and synthesise different scaffolds of novel potential HCV NS3 helicase inhibitors. Using different computer software packages, we manage to design a number of small focused libraries of compounds, which were used for docking simulations. The results obtained in silico guided the selection of two series of promising compounds for synthesis. In the first series; several quinazoline derivatives were prepared and evaluated for antiviral activity in subgenomic replicon assay showing EC50 in the low muM range with relatively high selectivity index. In the second series of pyrrole or phenyl based compounds, irreversible inhibition of helicase is assumed through addition to the electrophilic warheads of the alpha,beta-unsaturated ketones, thiols or 1,2,4 thiadiazoles based inhibitors. Among the synthesised compounds a number showed a sub muM activity in the helicase enzyme assay. These promising findings are considered to be a starting point for further optimisation of structure, activity and toxicity relationships.
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Prochaska, Roy J. "Design planner [copyright] : an interactive guide for design planning /." Online version of thesis, 1992. http://hdl.handle.net/1850/11612.

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Ewins, Jon Peter. "Algorithm design and 3D computer graphics rendering." Thesis, University of Sussex, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.310664.

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3D Computer graphics is becoming an almost ubiquitous part of the world in which we live. being present in art. entertainment. advertising. CAD. training and education. scientific visualisation and with the growth of the internet. in e-commerce and communication. This thesis encompasses two areas of study: The design of algorithms for high quality. real-time 3D computer graphics rendering hardware and the methodology and means for achieving this. When investigating new algorithms and their implementation in hardware. it is important to have a thorough understanding of their operation. both individually and in the context of an entire architecture. It is helpful to be able to model different algorithmic variations rapidly and experiment with them interchangeably. This thesis begins with a description of software based modelling techniques for the rapid investigation of algorithms for 3D computer graphics within the context of a C++ prototyping environment. Recent tremendous increases in the rendering performance of graphics hardware have been shadowed by corresponding advancements in the accuracy of the algorithms accelerated. Significantly. these improvements have led to a decline in tolerance towards rendering artefacts. Algorithms for the effective and efficient implementation of high quality texture filtering and edge antialiasing form the focus of the algorithm research described in this thesis. Alternative algorithms for real-time texture filtering are presented in terms of their computational cost and performance. culminating in the design of a low cost implementation for higher quality anisotropic texture filtering. Algorithms for edge antialiasing are reviewed. with the emphasis placed upon area sampling solutions. A modified A-buffer algorithm is presented that uses novel techniques to provide: efficient fragment storage; support for multiple intersecting transparent surfaces; and improved filtering quality through an extendable and weighted filter support from a single highly optimised lookup table.
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Pooler, G. W. "Studies on drug molecules by theoretical methods, NMR and computer graphics." Thesis, City University London, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.375823.

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Iarocci, Maria. "Three dimensional graphics tool for motion design." Thesis, McGill University, 1994. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=22741.

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This thesis describes the creation of a three dimensional graphics tool that helps a user design, understand and visualize motion of articulated bodies. The linkages that can be considered are closed chains of links or open chains of links having zero to two fixed joints. An open linkage can be viewed as a robot arm, where vertical connecting edges of the linkage are analogous to joints connecting segments of a robot arm. A closed linkage can be viewed as two arms cooperating to move a single point. The visualization tool is an application which animates the linkages moving from an initial to final configuration in three space. The moves permitted by the application are limited to translations, rotations and "line tracking" motions (7). Spherical obstacles may be added to the environment.
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Zhao, Die. "Graphics Editor." Thesis, Växjö University, School of Mathematics and Systems Engineering, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:vxu:diva-1195.

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The human enters into the information age in 21st century; the computer science and technology are developed at full speed, and already infiltrate into various field extensively. Resultantly manual drawing gradually is phased out, for those designers who have no prior experience in the computer operation are concerned, they need to have a kind of two-dimensional graphical tool. Graphics editor system arose to the request for designing planar figures for people who have little knowledge in computer.

This paper describes the development process of this system what is studied for the foundation, utilize object-oriented method to analyze, design with computer figure, and adopt Visual C ++ 6.0 as the developing platform. All these have been finished after 1 month or so. It designs to be two-dimensional graphical software with diverse function which operates simply, easy to study, mutual interface friendly graphics editor system and has satisfied some figure users at present with the new demand as well.

The following main functions have been realized in this application: It can draw various figures, such as dot, line, circle, arc, parabola and curve, modify them and comprehensive editing. Figure editor includes translation, mirroring, rotating and some similar operations. Comprehensive drawing includes drawing polygon (sealed and arbitrary polygon), round tangent line, round circle contact, line circle contact, some circle contacts and so forth. Meanwhile obtain the point of intersect between the arbitrary crossing, and draw different figures basically according to the points of intersect. By the way, it is capable to cancel and redraw the editing.

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Books on the topic "Drug design computer graphics"

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John, Vince. Computer graphics. London: Design Council, 1992.

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Computer-aided graphics and design. 3rd ed. New York: M. Dekker, 1994.

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Computer-aided graphics and design. 2nd ed. New York: M. Dekker, 1985.

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Singh, Dev Bukhsh, ed. Computer-Aided Drug Design. Singapore: Springer Singapore, 2020. http://dx.doi.org/10.1007/978-981-15-6815-2.

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Davis, Martin J. Computer graphics. New York: Nova Science Publishers, 2011.

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International, Conference on Computer-Aided Design &. Computer Graphics (3rd 1993 Beijing China). New advances in computer aided design & computer graphics: CAD/Graphics '93, Beijing. Beijing, China: International Academic Publishers, 1993.

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Dewey, Bruce R. Computer graphics for engineers. New York: Harper & Row, 1988.

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Computer graphics for graphic designers. London: Pinter, 1985.

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Numata, Bo. Mac graphics: A basic design workshop. Tokyo, Japan: Graphic-sha Pub. Co., 1995.

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Duff, Jon M. Graphics & Web page design. Indianapolis, Ind: Sams.net, 1996.

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Book chapters on the topic "Drug design computer graphics"

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Inoue, Sumitsugu, Takashi Watanabe, and Takayoshi Nakashima. "A High Performance Graphic System for VLSI Design." In Computer Graphics, 173–86. Tokyo: Springer Japan, 1985. http://dx.doi.org/10.1007/978-4-431-68030-7_11.

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Makkuni, Ranjit. "A Pixelated Design Medium." In Advanced Computer Graphics, 180–202. Tokyo: Springer Japan, 1986. http://dx.doi.org/10.1007/978-4-431-68036-9_13.

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Davies, B. L., A. J. Robotham, and A. Yarwood. "Computer graphics hardware." In Computer-aided Drawing and Design, 7–43. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3074-5_2.

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Davies, B. L., A. J. Robotham, and A. Yarwood. "Computer graphics software." In Computer-aided Drawing and Design, 44–74. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3074-5_3.

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Lansdown, John. "Computer Graphics in Design." In Techniques for Computer Graphics, 7–14. New York, NY: Springer New York, 1987. http://dx.doi.org/10.1007/978-1-4613-8713-8_2.

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Lansdown, John. "Design in Computer Graphics." In Techniques for Computer Graphics, 15–22. New York, NY: Springer New York, 1987. http://dx.doi.org/10.1007/978-1-4613-8713-8_3.

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Alander, Jarmo T. "Algorithms for Automatic Mould Division Design." In Advanced Computer Graphics, 60–70. Tokyo: Springer Japan, 1986. http://dx.doi.org/10.1007/978-4-431-68036-9_5.

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Shiran, Yehuda. "Efficient Algorithms for Validating VLSI Design Database." In Advanced Computer Graphics, 405–12. Tokyo: Springer Japan, 1986. http://dx.doi.org/10.1007/978-4-431-68036-9_27.

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Sato, Yoshio, and Makoto Akeo. "Bottle Design Arts System." In Frontiers in Computer Graphics, 266–80. Tokyo: Springer Japan, 1985. http://dx.doi.org/10.1007/978-4-431-68025-3_20.

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Kallay, Michael. "Constrained Optimization in Surface Design." In Modeling in Computer Graphics, 85–93. Berlin, Heidelberg: Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-642-78114-8_5.

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Conference papers on the topic "Drug design computer graphics"

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Beach, D. A., and D. C. Anderson. "A Computer Environment for Realistic Assembly Design." In ASME 1996 Design Engineering Technical Conferences and Computers in Engineering Conference. American Society of Mechanical Engineers, 1996. http://dx.doi.org/10.1115/96-detc/cie-1336.

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Abstract Described is an object-oriented assembly model that is formulated based on the needs of 3D graphical interaction, information needed for assemblability analysis, and principles of kinematics. The user interface provides real-time interaction with dual part representations, consisting of both feature and solid models, for building and modifying an assembly. Parts are moved and assembled in a realistic 3D environment. The system assists the user in creating attachments between parts in a “drag and drop” manner by dynamically displaying potential mating conditions based on location and alignment proximity.
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Tian, Luo Hong. "Bidirectional Extreme Convergency Methods (BECM) to Identify the Mobility Regions of the RSSR Mechanism." In ASME 1992 Design Technical Conferences. American Society of Mechanical Engineers, 1992. http://dx.doi.org/10.1115/detc1992-0374.

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Abstract The BECM are proposed to classify spatial four-link mechanisms according to groups such as crank-rocker, double-rocker and double-crank (drag link). The BECM can determine the feasible regions and number of the extreme values exactly and solve them simply without complex derivation and calcultion. The paper concerns itself mainly with the RSSR linkage but it can be applied also to other types such as RSSP, RSCP, RSCR etc. The method is very simple and the geometric concept is very clear. Although the graphical methods is mainly introduced in this paper, certainly, it can also be coded in computer to solve out their accurate values.
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Jing, Shikai, Jihong Liu, and Hongfei Zhan. "A New Design Rationale Knowledge Evaluation Method." In 2013 International Conference on Computer-Aided Design and Computer Graphics (CAD/Graphics). IEEE, 2013. http://dx.doi.org/10.1109/cadgraphics.2013.59.

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Chen, Jiazhou, Qi Lei, Fan Zhong, and Qunsheng Peng. "Interactive Tensor Field Design Based on Line Singularities." In 2013 International Conference on Computer-Aided Design and Computer Graphics (CAD/Graphics). IEEE, 2013. http://dx.doi.org/10.1109/cadgraphics.2013.97.

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Zanganeh, Kourosh E., and Jorge Angeles. "On the Optimum Design of Planar and Spherical Drag-Link Mechanisms." In ASME 1994 Design Technical Conferences collocated with the ASME 1994 International Computers in Engineering Conference and Exhibition and the ASME 1994 8th Annual Database Symposium. American Society of Mechanical Engineers, 1994. http://dx.doi.org/10.1115/detc1994-0193.

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Abstract In this paper, two different procedures are proposed for the optimum design of drag-link planar and spherical four-bar linkages. First, we present a new graphical synthesis method based on 3-dimensional parametric plots of three commonly-used performance indices, namely, the design error, the structural error, and the transmission quality. The plots reveal that minimum values of the design and structural errors occur at a common point in a subspace that is defined by mobility constraints. Second, we propose a numerical procedure based on a constrained nonlinear least-square scheme that aims at optimizing the design error and transmission quality of the linkage. As shown by numerical examples, the graphical method provides a general picture of the problem under study and can be used to evaluate the goodness of the synthesized linkages.
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Chen, Huawei, Ye Guo, Reihaneh Rostami, Shuqian Fan, Kanglai Tang, and Zeyun Yu. "Porous Structure Design Using Parameterized Hexahedral Meshes and Triply Periodic Minimal Surfaces." In Computer Graphics International 2018. New York, New York, USA: ACM Press, 2018. http://dx.doi.org/10.1145/3208159.3208174.

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Kinner, Russell H. "Graphics Design for Operator Interfaces - Practical Applications." In Computer Graphics Conference and Exposition. 400 Commonwealth Drive, Warrendale, PA, United States: SAE International, 1987. http://dx.doi.org/10.4271/870928.

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Daues, James J. "Integrated Design Engineering and CAD/CAM Applications." In Computer Graphics Conference and Exposition. 400 Commonwealth Drive, Warrendale, PA, United States: SAE International, 1987. http://dx.doi.org/10.4271/870933.

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Liu, Jihong, Minqing Zhang, and Xujie Hu. "DMML: A Design Thinking Process Modeling Language." In 2011 12th International Conference on Computer-Aided Design and Computer Graphics (CAD/Graphics). IEEE, 2011. http://dx.doi.org/10.1109/cad/graphics.2011.56.

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Sugita, Yasunori. "Design of Quasi-Equiripple IIR Filters with Prescribed Flatness and Approximately Linear Phase." In Computer Graphics and Imaging. Calgary,AB,Canada: ACTAPRESS, 2013. http://dx.doi.org/10.2316/p.2013.798-035.

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Reports on the topic "Drug design computer graphics"

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Avery, Mitchell A. Directed Synthesis of New Antimalarials Using Computer Aided Drug Design. Fort Belvoir, VA: Defense Technical Information Center, October 1995. http://dx.doi.org/10.21236/ada303867.

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Avery, Mitchell A. Directed Synthesis of New Antimalarials using Computer Aided Drug Design. Fort Belvoir, VA: Defense Technical Information Center, October 1995. http://dx.doi.org/10.21236/ada304919.

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Detailed design specification for conformance testing of computer graphics metafile (CGM) interpreter products. Gaithersburg, MD: National Institute of Standards and Technology, 1993. http://dx.doi.org/10.6028/nist.ir.5146.

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Opportunities for Russian Nuclear Weapons Institute developing computer-aided design programs for pharmaceutical drug discovery. Final report. Office of Scientific and Technical Information (OSTI), September 1996. http://dx.doi.org/10.2172/505318.

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