Relevant bibliographies by topics / Computer Assisted Drug Designing

Contents

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

Academic literature on the topic 'Computer Assisted Drug Designing'

Author: Grafiati
Published: 3 June 2025
Last updated: 31 July 2025

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Journal articles on the topic "Computer Assisted Drug Designing"

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Kumari, Puja, Vineeta Dixit, Atul Kumar Tiwari, et al. "COMPUTER-ASSISTED DRUG DESIGNING OF TRIAZOLE DERIVATIVE OF NOSCAPINE AS TUBULIN-BINDING ANTICANCER DRUG." Asian Journal of Pharmaceutical and Clinical Research 11, no. 14 (2018): 69. http://dx.doi.org/10.22159/ajpcr.2018.v11s2.28586.

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Objective: Microtubule-interfering drugs are commonly used to treat malignant disorders owing to indispensable role of this cytoskeletal element. These drugs include paclitaxel, docetaxel, and the Vinca alkaloids; however, owing to their non-selective action and overpolymerizing effects, these chemotherapy drugs are confounded by complications with serious toxicity (particularly, peripheral neuropathies, gastrointestinal toxicity, myelosuppression, and immunosuppression) (by taxanes) or depolymerizing effects (by Vincas) on microtubules. Thus, there is urgent need to explore novel tubulin-bind
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Kandi, Venkataramana, Anusha Vundecode, Tanmai Reddy Godalwar, Sindhusree Dasari, Sabitha Vadakedath, and Vikram Godishala. "The Current Perspectives in Clinical Research: Computer-Assisted Drug Designing, Ethics, and Good Clinical Practice." Borneo Journal of Pharmacy 5, no. 2 (2022): 161–78. http://dx.doi.org/10.33084/bjop.v5i2.3013.

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In the era of emerging microbial and non-communicable diseases and re-emerging microbial infections, the medical fraternity and the public are plagued by under-preparedness. It is evident by the severity of the Coronavirus disease (COVID-19) pandemic that novel microbial diseases are a challenge and are challenging to control. This is mainly attributed to the lack of complete knowledge of the novel microbe’s biology and pathogenesis and the unavailability of therapeutic drugs and vaccines to treat and control the disease. Clinical research is the only answer utilizing which can handle most of
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Rana, Meenakshi, Niladry Sekhar Ghosh, Dharmendra Kumar, Ranjit Singh, and Jyoti Monga. "2D-QSAR Assisted Design, and Molecular Docking of Novel Indole Derivates as Anti-Cancer Agents." Oriental Journal Of Chemistry 40, no. 5 (2024): 1440–48. http://dx.doi.org/10.13005/ojc/400527.

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CADD is an important aspect of the any currently employed drug discovery process for a medicinal chemist. In the current study, research was initiated with a two dimensional Quantitative Structural Activity Relationship (QSAR) model generation through previously synthesized compounds. The 2-D QSAR model generated is then engaged for the predicting of the activity of our proposed compounds to be synthesized. This ligand-based approach of computer aided drug designing (CADD) is complimented further with the molecular docking simulations. Molecular docking of our proposed compounds was done to st
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Shi, Anjie, Ling Long, Zhibin Liu, et al. "Construction of a Novel Doxorubicin Nanomedicine Using Bindarit as a Carrier: A Multiscale Computer Simulation-Assisted Design-Based Study." Journal of Nanomaterials 2021 (October 27, 2021): 1–10. http://dx.doi.org/10.1155/2021/1835639.

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Nanomedicines typically use polymeric materials or liposomes as carriers. This provides targeting advantages but may lead to a series of defects, such as low drug loading, high risk in terms of safety, and high production costs. Herein, we report a computer simulation-assisted designing method for the construction of a novel doxorubicin (DOX) nanomedicine without any polymer carriers. We used a small molecular drug, bindarit (BIN), as a carrier of DOX to provide synergistic antitumor effects. First, the intermolecular forces between DOX and BIN were calculated for evaluating the interaction an
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Draber, Wilfried. "Can Quantitative Structure Activity Analyses and Molecular Graphics Assist in Designing New Inhibitors of Photosystem II?" Zeitschrift für Naturforschung C 42, no. 6 (1987): 713–17. http://dx.doi.org/10.1515/znc-1987-0611.

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A calculation, based on various plausible assumptions, shows that under optimal conditions a rate of less than 10 g/ha of a potent photosynthesis inhibitor would be sufficient for good herbidical action. The possibility to achieve this by computer assisted drug design (CADD) is discussed. In order to provide some background, several methods of “classical” OSAR and the most frequently used parameters are discussed. Moreover, some aspects of molecular graphics are described. This powerful new CADD-method gives results that are qualitatively different from QSAR. It is not only intellectually dema
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Verma, Sachin. "Molecular Docking Study on the Effect on Lamin –B1 through Compounds for the Treatment of Multiple Sclerosis." International Journal for Research in Applied Science and Engineering Technology 9, no. VI (2021): 5052–57. http://dx.doi.org/10.22214/ijraset.2021.36121.

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Multiple sclerosis (MS) is a demyelinating disease that can disrupt or damage various parts of our body i.e. nerve cells, brain and spinal cord, etc. The damaged cells of the body can disrupt the ability of the the nervous system to transmit signals for the functioning of the body. MS may result in double vision, blindness in one eye, muscle weakness and trouble with coordination and sensation. This disease is a long-term disease that may not be cured rapidly and easily. MS may be found at an age of 20-50. Lamin B1 is a protein that is found in humans. A gene i.e LMB1 encodes for this protein.
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Basak, Subhash C., Subhabrata Majumdar, Ashesh Nandy, et al. "Computer-Assisted and Data Driven Approaches for Surveillance, Drug Discovery, and Vaccine Design for the Zika Virus." Pharmaceuticals 12, no. 4 (2019): 157. http://dx.doi.org/10.3390/ph12040157.

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Human life has been at the edge of catastrophe for millennia due diseases which emerge and reemerge at random. The recent outbreak of the Zika virus (ZIKV) is one such menace that shook the global public health community abruptly. Modern technologies, including computational tools as well as experimental approaches, need to be harnessed fast and effectively in a coordinated manner in order to properly address such challenges. In this paper, based on our earlier research, we have proposed a four-pronged approach to tackle the emerging pathogens like ZIKV: (a) Epidemiological modelling of spread
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Gomeni, Roberto, Massimo Bani, Carla D’Angeli, Mauro Corsi, and Alan Bye. "Computer-assisted drug development (CADD): an emerging technology for designing first-time-in-man and proof-of-concept studies from preclinical experiments." European Journal of Pharmaceutical Sciences 13, no. 3 (2001): 261–70. http://dx.doi.org/10.1016/s0928-0987(01)00111-7.

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Baheti, Kirtee, and Mayura Kale. "Methodologies Related to Computational Models in View of Developing Anti-Alzheimer Drugs: An Overview." Current Drug Discovery Technologies 16, no. 1 (2019): 66–73. http://dx.doi.org/10.2174/1570163815666180417120833.

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Background: Since the last two decades, there has been more focus on the development strategies related to Anti-Alzheimer’s drug research. This may be attributed to the fact that most of the Alzheimer's cases are still mostly unknown except for a few cases, where genetic differences have been identified. With the progress of the disease, the symptoms involve intellectual deterioration, memory impairment, abnormal personality and behavioural patterns, confusion, aggression, mood swings, irritability Current therapies available for this disease give only symptomatic relief and do not focus on ma
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Raza, Muhammad Ahmer, Shireen Aziz, Misbah Noreen, et al. "Artificial Intelligence (AI) in Pharmacy: An Overview of Innovations." INNOVATIONS in pharmacy 13, no. 2 (2022): 13. http://dx.doi.org/10.24926/iip.v13i2.4839.

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Artificial Intelligence (AI) emerged as an intervention for data and number-related problems. This breakthrough has led to several technological advancements in virtually all fields from engineering to architecture, education, accounting, business, health, and so on. AI has come a long way in healthcare, having played significant roles in data and information storage and management – such as patient medical histories, medicine stocks, sale records, and so on; automated machines; software and computer applications like diagnostic tools such as MRI radiation technology, CT diagnosis and many mor
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Dissertations / Theses on the topic "Computer Assisted Drug Designing"

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Lundborg, Magnus. "Computer-Assisted Carbohydrate Structural Studies and Drug Discovery." Doctoral thesis, Stockholms universitet, Institutionen för organisk kemi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-56411.

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Carbohydrates are abundant in nature and have functions ranging from energy storage to acting as structural components. Analysis of carbohydrate structures is important and can be used for, for instance, clinical diagnosis of diseases as well as in bacterial studies. The complexity of glycans makes it difficult to determine their structures. NMR spectroscopy is an advanced method that can be used to examine carbohydrates at the atomic level, but full assignments of the signals require much work. Reliable automation of this process would be of great help. Herein studies of Escherichia coli O-an
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Bayatpour, Mohammadreza. "Designing High Performance Hardware-assisted Communication Middlewares for Next-Generation HPC Systems." The Ohio State University, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=osu1619140614941402.

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Deanda, Felix. "Development and application of software tools for computer-assisted drug design /." Digital version accessible at:, 1999. http://wwwlib.umi.com/cr/utexas/main.

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Lee, Shine-Der. "A methodology for designing a class of advanced manufacturing systems." Diss., Georgia Institute of Technology, 1992. http://hdl.handle.net/1853/24347.

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Yang, Chia-Shing. "Theories, templates, and tools for designing and developing instructional hypermedia systems." Diss., This resource online, 1994. http://scholar.lib.vt.edu/theses/available/etd-06062008-170327/.

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Bower, Matthew. "Designing for interactive and collaborative learning in a web-conferencing environment." Phd thesis, Australia : Macquarie University, 2008. http://hdl.handle.net/1959.14/26888.

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Thesis (PhD)--Macquarie University, Division of Information and Communication Sciences, Computing Department, 2008.<br>Bibliography: p. 503-514.<br>This study investigated learning design in a web-conferencing environment based on three semesters of lessons conducted as part of an introductory programming subject. As well as characterizing the nature of discourse and interaction, the study focused on how the design of the interface, activity and task type affected collaboration and learning. Engeström's (1987) Activity Theory based upon a socio-constructivist view of learning was used to fram
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Amaral, Luiz A. "Designing intelligent language tutoring systems for integration into foreign language instruction." The Ohio State University, 2007. http://rave.ohiolink.edu/etdc/view?acc_num=osu1179979688.

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Stott, Debbie. "A framework for evaluating instructional design models resulting in a model for designing and developing computer based learning tools with GIS technologies." Thesis, Rhodes University, 2005. http://hdl.handle.net/10962/d1003430.

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With the increasing pressures and concerns in education regarding capability, lifelong learning, higher order cognitive skills, transdisciplinary education and so on, educators are seeking fresh ways to teach and new tools to support that teaching. In South Africa, Outcomes Based Education (OBE) has identified critical outcomes (skills) across all subject areas such as problem solving, teamwork, fostering critical thinking etc. as a way of responding to these pressures and concerns. But OBE has been criticised for lacking the necessary tools to develop these critical skills and to promote cros
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Ramondt, Leonie. "The experience of flow and learning by designing interactive multimedia software." Thesis, Edith Cowan University, Research Online, Perth, Western Australia, 1998. https://ro.ecu.edu.au/theses/1007.

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As computer technology is increasingly adopted in education, some students continue to have little context for its use. This is particularly true of tertiary drama education students, of whom many still remain computer illiterate. Constructivist pedagogy proposes that a learner constructs knowledge through active participation in their learning. An approach that is gaining currency which applies this principle is learning by designing. This approach was adopted for this study, with the premise that the process of designing multimedia software for their peers would not only motivate these stude
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Zhang, Yong. "Designing and implementing the Student Online Project Planning and Tracking System : students and faculty evaluation of the SOPPTS software." Virtual Press, 2002. http://liblink.bsu.edu/uhtbin/catkey/1238740.

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The purposes of this study were to design and to evaluate an online system designed to enhance communication skills and project tracking of computer software courses at Ball State University (BSU). Student Online Project Planning and Tracking System (SOPPTS) was designed and field tested to provide real-time feedback from faculty on student progress, offer online guidance for software project planning, produce tracking automation, and facilitate communication between faculty and students.SOPPTS technology was designed under the supervision of W. Zage and D. Zage, professors in the Computer Sci
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Books on the topic "Computer Assisted Drug Designing"

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NATO Advanced Study Institute on Learning Physics and Mathematics via Computers (1985 San Miniato, Italy). Designing computer-based learning materials. Springer-Verlag, 1986.

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Weinstock, Harold. Designing Computer-Based Learning Materials. Springer Berlin Heidelberg, 1986.

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de, Waterbeemd Han van, ed. Advanced computer-assisted techniques in drug discovery. VCH, 1995.

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Keller, Arnold. When machines teach: Designing computer courseware. Harper & Row, 1987.

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Moore, David Richard. Designing Online Learning with Flash. John Wiley & Sons, Ltd., 2008.

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Crossley, Kel. A practical guide for teachers: Designing computer lessonware. Crossley and Green, 1985.

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Crossley, Kel. A practical guide for teachers: Designing computer lessonware. Crossley and Green, 1985.

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Brown, Lesley A. Designing and developing electronic performance support systems. Digital Press, 1996.

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Brown, Lesley A. Designing and developing electronic performance support systems. Digital Press, 1996.

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Luckin, Rosemary. Re-designing learning contexts: Technology-rich, learner-centred ecologies. Routledge, 2010.

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Book chapters on the topic "Computer Assisted Drug Designing"

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Hilfiker, Mathias, Leonardo Medrano Sandonas, Marco Klähn, Ola Engkvist, and Alexandre Tkatchenko. "Leveraging Quantum Mechanical Properties to Predict Solvent Effects on Large Drug-Like Molecules." In Lecture Notes in Computer Science. Springer Nature Switzerland, 2024. http://dx.doi.org/10.1007/978-3-031-72381-0_5.

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AbstractUnderstanding how solvation affects structure-property and property-property relationships of drug-like molecules is crucial for de novo design, as most relevant reactions occur in aqueous environments. We have thus performed an exhaustive analysis of the recently proposed Aquamarine dataset to gain insights into the effect of solvent-molecule interaction on the quantum-mechanical (QM) properties of large drug-like molecules. Our results show that the inclusion of an implicit solvent model of water changes the values of (extensive and intensive) QM properties but it does not alter the
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Höltje, Hans-Dieter. "Computer- Assisted Drug Design." In Modeling of Molecular Properties. Wiley-VCH Verlag GmbH & Co. KGaA, 2011. http://dx.doi.org/10.1002/9783527636402.ch17.

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Gore, Mohini, and Neetin S. Desai. "Computer-Aided Drug Designing." In Methods in Molecular Biology. Springer New York, 2014. http://dx.doi.org/10.1007/978-1-4939-0847-9_18.

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Rajkishan, Thakor, Ailani Rachana, Surani Shruti, Patel Bhumi, and Dhaval Patel. "Computer-Aided Drug Designing." In Advances in Bioinformatics. Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-33-6191-1_9.

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Nahler, Gerhard. "computer assisted new drug application." In Dictionary of Pharmaceutical Medicine. Springer Vienna, 2009. http://dx.doi.org/10.1007/978-3-211-89836-9_260.

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Egnatoff, William J. "MIDI draw: Designing an impressionistic medium for young musicians, artists, and writers." In Computer Assisted Learning. Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/3-540-55578-1_68.

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Totaro, S. D., K. M. Spicer, G. D. Frey, and R. Olinger. "Designing and Implementing an „On-Demand” IMACS." In Computer Assisted Radiology / Computergestützte Radiologie. Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-642-49351-5_4.

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Baldaniya, Lalji, and Bhumika Patel. "Computer-Assisted Manufacturing of Medicines." In Computer Aided Pharmaceutics and Drug Delivery. Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-16-5180-9_6.

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Klein, Teri E., Conrad Huang, Thomas E. Ferrin, Robert Langridge, and Corwin Hansch. "Computer-Assisted Drug Receptor Mapping Analysis." In ACS Symposium Series. American Chemical Society, 1986. http://dx.doi.org/10.1021/bk-1986-0306.ch013.

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do Taveira, Maria Céu, Bártolo P. Campos, Duarte C. Pereira, and José C. Vaz. "Designing Hypermedia for Computer Assisted Career Guidance." In Hypermedia Courseware: Structures of Communication and Intelligent Help. Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-77702-8_8.

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Conference papers on the topic "Computer Assisted Drug Designing"

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Knipp, Franz, and Werner Winiwarter. "AI-AFACT: Designing AI-Assisted Formative Assessment of Coding Tasks in Web Development Education." In 17th International Conference on Computer Supported Education. SCITEPRESS - Science and Technology Publications, 2025. https://doi.org/10.5220/0013430500003932.

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Saha, Sourav, Ashok Kumar Das, Saksham Mittal, and Mohammad Wazid. "Designing Secure Big Data Analytics Mechanism Using Authentication for Drones-Assisted Military Applications." In IEEE INFOCOM 2024 - IEEE Conference on Computer Communications Workshops (INFOCOM WKSHPS). IEEE, 2024. http://dx.doi.org/10.1109/infocomwkshps61880.2024.10620707.

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Rajendiran, Shenbageshwaran, Francisco Galdos, Carissa Anne Lee, et al. "Modeling hiPSC-to-Early Cardiomyocyte Differentiation Process using Microsimulation and Markov Chain Models." In Foundations of Computer-Aided Process Design. PSE Press, 2024. http://dx.doi.org/10.69997/sct.152564.

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Cardiomyocytes (CMs), the contractile heart cells that can be derived from human induced pluripotent stem cells (hiPSCs). These hiPSC derived CMs can be used for cardiovascular disease drug testing and regeneration therapies, and they have therapeutic potential. Currently, hiPSC-CM differentiation cannot yet be controlled to yield specific heart cell subtypes consistently. Designing differentiation processes to consistently direct differentiation to specific heart cells is important to realize the full therapeutic potential of hiPSC-CMs. A model that accurately represents the dynamic changes i
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Alfiora, Catharina Carissa, and Devanny Gumulya. "Designing an AI-Assisted Mobile Phone Application with Food Consumption Management Model to Prevent Household Food Waste in Urban Residents of Jakarta." In 2025 Joint International Conference on Digital Arts, Media and Technology with ECTI Northern Section Conference on Electrical, Electronics, Computer and Telecommunications Engineering (ECTI DAMT & NCON). IEEE, 2025. https://doi.org/10.1109/ectidamtncon64748.2025.10961990.

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Nagamune, Kouki, Yasuro Kokubo, and Hisatoshi Baba. "Computer-assisted designing system for fixation plate." In 2009 IEEE International Conference on Fuzzy Systems (FUZZ-IEEE). IEEE, 2009. http://dx.doi.org/10.1109/fuzzy.2009.5277095.

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Recio, Rocío, Elena Benito, Victoria Valdivia, et al. "COMPUTER ASSISTED DRUG DESIGN BY USING PROBLEM BASED LEARNING METHODOLOGIES." In 10th annual International Conference of Education, Research and Innovation. IATED, 2017. http://dx.doi.org/10.21125/iceri.2017.1444.

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Karlstrom, P., T. C. Pargman, and R. Ramberg. "Designing for collaboration in intelligent computer assisted language learning." In Fifth IEEE International Conference on Advanced Learning Technologies (ICALT'05). IEEE, 2005. http://dx.doi.org/10.1109/icalt.2005.110.

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Wang, Jing-Fang, Lin Li, Dong-Qing Wei, and Kuo-Chen Chou. "Discovery of Anti-Hiv Drugs Using Computer Aided Drug Designing Tools." In 2007 1st International Conference on Bioinformatics and Biomedical Engineering. IEEE, 2007. http://dx.doi.org/10.1109/icbbe.2007.87.

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Ionescu, Clara M. "Computer-assisted Drug Delivery for General Anesthesia: Completing the Puzzle : Plenary Talk." In 2019 IEEE 17th World Symposium on Applied Machine Intelligence and Informatics (SAMI). IEEE, 2019. http://dx.doi.org/10.1109/sami.2019.8782733.

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Yang, Tzu-Chi, Fan-Ray Kuo, Gwo-Jen Hwang, and Hui-Chun Chu. "A Computer-Assisted Approach for Designing Context-Aware Ubiquitous Learning Activities." In 2008 IEEE International Conference on Sensor Networks, Ubiquitous and Trustworthy Computing (SUTC). IEEE, 2008. http://dx.doi.org/10.1109/sutc.2008.19.

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Reports on the topic "Computer Assisted Drug Designing"

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Evers, Linda M. Prototype Methodology for Designing and Developing Computer-Assisted Instruction. Defense Technical Information Center, 1986. http://dx.doi.org/10.21236/ada179568.

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Prevalence of sexually transmitted infections among men who have sex with men and injecting drug users and validation of audio computer-assisted self interview (ACASI) technique in Abuja, Lagos, and Ibadan, Nigeria: Technical report. Population Council, 2011. http://dx.doi.org/10.31899/hiv14.1004.

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Most-at-risk populations (MARPS), including men who have sex with men (MSM) and injecting drug users (IDUs), represent 1 percent of Nigeria’s population yet account for 38 percent of new HIV infections. Despite their elevated risk, MSM and IDUs are less likely than the general population to access HIV prevention and sexual health services because of stigmatization. There is a dearth of data on prevalence of HIV and sexually transmitted infections (STIs) among MSM and IDUs because their behaviors make them difficult to be reached programmatically and engaged in research. While the need for HIV
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Prevalence of sexually transmitted infections among men who have sex with men and injecting drug users and validation of audio computer-assisted self interview (ACASI) technique in Abuja, Lagos, and Ibadan, Nigeria: Report Fact Sheet. Population Council, 2011. http://dx.doi.org/10.31899/hiv14.1005.

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Most-at-risk populations (MARPS), including men who have sex with men (MSM) and injecting drug users (IDUs), represent only 1 percent of Nigeria’s population yet account for 38 percent of new HIV infections. Despite their elevated risk, MSM and IDUs are less likely than the general population to access HIV prevention and sexual health services because of stigmatization. There is a dearth of data on prevalence of HIV and sexually transmitted infections (STIs) among MSM and IDUs because their behaviors make them difficult to be reached programmatically and engaged in research. While the need for
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