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Journal articles on the topic 'Computer Assisted Drug Designing'

Author: Grafiati

Published: 3 June 2025

Last updated: 31 July 2025

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1

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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2

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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5

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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7

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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8

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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9

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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11

Yang, Lyla S., Susan S. Witte, Carolina Vélez-Grau, et al. "The Financial Lives and Capabilities of Women Engaged in Sex Work: Can Paradoxical Autonomy Inform Intervention Strategies?" Global Journal of Health Science 13, no. 6 (2021): 69. http://dx.doi.org/10.5539/gjhs.v13n6p69.

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INTRODUCTION: Despite growing attention to structural approaches to HIV prevention, including economic empowerment interventions for key populations, few studies examine the financial lives of women engaged in sex work (WESW) and even fewer examine the financial lives of those who also use drugs. The purpose of this paper is to examine the financial status, sex work involvement, and individual and structural vulnerabilities of women involved in sex work and drug use in Kazakhstan.  METHODS: We used baseline data from Project Nova, a cluster-randomized controlled trial that tested t

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12

Jayaraman, Sudha, and Kavita Shah. "Comparative Studies on Inhibitors of HIV Protease: A Target for Drug Design." In Silico Biology: Journal of Biological Systems Modeling and Multi-Scale Simulation 8, no. 5-6 (2008): 427–47. https://doi.org/10.3233/isb-00368.

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Bioinformatics tools are employed lately for in silico structure-function analysis of proteins. HIV protease inhibitors nelfinavir and tipranavir belong to the extended multi-ring systems. The intermolecular interactions made by the functional groups of the different residues on the protein molecule are probed with the help of computational tools for protein homology studies so as to identify the functional residues, create single, double, triple mutations using, different bioinformatics servers and to observe the changes brought therein by docking. BLAST, RosettaDesign, PatchDock, Chimera wer

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13

Sehgal, Vijay Kumar, Supratik Das, and Anand Vardhan. "Computer Aided Drug Designing." International Journal of Medical and Dental Sciences 6, no. 1 (2017): 1433. http://dx.doi.org/10.18311/ijmds/2017/18804.

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Designing of drugs and their development are a time and resource consuming process. There is an increasing effort to introduce the role of computational approach to chemical and biological space in order to organise the design and development of drugs and their optimisation. The role of Computer Aided Drug Designing (CADD) are nowadays expressed in Nanotechnology, Molecular biology, Biochemistry etc. It is a diverse discipline where various forms of applied and basic researches are interlinked with each other. Computer aided or in Silico drug designing is required to detect hits and leads. Opt

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14

Sehgal, Vijay Kumar, Supratik Das, and Anand Vardhan. "Computer Aided Drug Designing." International Journal of Medical and Dental Sciences 6, no. 1 (2017): 1433. http://dx.doi.org/10.19056/ijmdsjssmes/2017/v6i1/125571.

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15

McCabe, Kevin A., Stephen J. Rassenti, and Vernon L. Smith. "Designing ‘smart’ computer-assisted markets." European Journal of Political Economy 5, no. 2-3 (1989): 259–83. http://dx.doi.org/10.1016/0176-2680(89)90049-9.

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16

Hopfinger, A. J. "Computer-assisted drug design." Journal of Medicinal Chemistry 28, no. 9 (1985): 1133–39. http://dx.doi.org/10.1021/jm00147a001.

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17

Barber, James G. "Computer-assisted drug prevention." Journal of Substance Abuse Treatment 7, no. 2 (1990): 125–31. http://dx.doi.org/10.1016/0740-5472(90)90008-e.

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18

Bridwell-Bowles, Lillian. "Designing research on computer-assisted writing." Computers and Composition 7, no. 1 (1989): 79–91. http://dx.doi.org/10.1016/s8755-4615(89)80008-8.

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19

Emy, Saleh Rosana. "DESIGNING COMPUTER ASSISTED LANGUAGE LEARNING SOFTWARE EVALUATION." IJOLTL: Indonesian Journal of Language Teaching and Linguistics 3, no. 2 (2018): 159–66. http://dx.doi.org/10.30957/ijoltl.v3i2.454.

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The use of computer to assist learning has increased significantly through more than three decades. However, the use of the instrument is still becoming a problem among teachers and educators. This paper discusses the evaluation criteria in selecting Computer Assisted Language Learning (CALL) software in language and skill development for ESL/EFL. The CALL evaluation criteria proposed in this paper is aimed to assist English language teachers to determine good quality CALL software used in classroom activity. CALL has proven its benefits for three aspects: programming consideration, educationa

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20

Elin, Ronald J. "Computer-Assisted Therapeutic Drug Monitoring." Clinics in Laboratory Medicine 7, no. 2 (1987): 485–92. http://dx.doi.org/10.1016/s0272-2712(18)30757-1.

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21

Beers, Mark H., Jerry Avorn, Stephen Soumerai, Sharon L. Hawley, and Gail Drobnyk. "Computer-assisted drug data collection." Journal of Medical Systems 16, no. 1 (1992): 1–6. http://dx.doi.org/10.1007/bf01674092.

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22

Saudar, Saurabh S., Dr Santosh S. Surana, and Sonal S. Shaharwale. "Computer aided drug designing in development of herbal drug." International Journal of Pharmacognosy and Pharmaceutical Sciences 5, no. 1 (2023): 41–47. http://dx.doi.org/10.33545/27067009.2023.v5.i1a.109.

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23

Lyon, Ronald A., Yvette J. Crockell, and Nancy P. England. "Computer-Assisted Drug Therapy Problem Notification." Disease Management and Health Outcomes 7, no. 5 (2000): 245–50. http://dx.doi.org/10.2165/00115677-200007050-00002.

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24

Peitsch, Manuel C. "Computer-assisted reading in drug discovery." Expert Opinion on Drug Discovery 2, no. 3 (2007): 299–304. http://dx.doi.org/10.1517/17460441.2.3.299.

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25

Kaminski, James J. "Computer-assisted drug design and selection." Advanced Drug Delivery Reviews 14, no. 2-3 (1994): 331–37. http://dx.doi.org/10.1016/0169-409x(94)90049-3.

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26

Sun, Eugene, and Fred E. Cohen. "Computer-assisted drug discovery — a review." Gene 137, no. 1 (1993): 127–32. http://dx.doi.org/10.1016/0378-1119(93)90260-a.

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27

REMKO, M., and M. MACKOV. "ChemInform Abstract: Computer Assisted Drug Design." ChemInform 24, no. 34 (2010): no. http://dx.doi.org/10.1002/chin.199334331.

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28

Kaur, Navneet, Mymoona Akhter, and Chhavi Singla. "Drug designing: Lifeline for the drug discovery and development process." Research Journal of Chemistry and Environment 26, no. 8 (2022): 173–79. http://dx.doi.org/10.25303/2608rjce1730179.

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Drug discovery and development field has entered into a revolutionary phase with the introduction of Computer Aided Drug Designing (CADD) tools in the designing and development of new drugs. Traditional drug discovery and designing is a tedious, expensive and time-consuming process. Pharmaceutical industries spend billions of dollars to launch a potential drug candidate into the drug market. It takes 15-20 years of research to discover a new drug candidate. The advancements in the Computer Aided Drug Designing techniques have significantly contributed towards lowering the cost and time involve

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29

Peng, Q. X., X. H. Guan, Z. G. Yi, and Y. P. Su. "Insilico Approaches in Anesthetic Drug Development: Computer Aided Drug Designing." Drug Research 65, no. 11 (2014): 587–91. http://dx.doi.org/10.1055/s-0034-1395564.

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30

Christinaz, Daniel, and Frederick G. Knirk. "Environmental Requirements for Computer Assisted Instruction." Proceedings of the Human Factors Society Annual Meeting 31, no. 2 (1987): 228–32. http://dx.doi.org/10.1177/154193128703100221.

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Physical learning environments for computers require special consideration and design. The better this “electronic classroom” environment is designed, the greater are the chances that the desired learning will occur. The design/selection of acoustical, lighting, HVAC factors and space/furniture affect each individual. Physical environments effects student learning, physiology and affect. Behavioral science data regarding color, form, acoustics, light intensity, light contrast, and temperature is useful when designing spaces for learning via computer. In this paper we will examine many of the e

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31

Hopfinger, A. "Additions and Corrections - Computer-Assisted Drug Design." Journal of Medicinal Chemistry 29, no. 12 (1986): 2534. http://dx.doi.org/10.1021/jm00162a601.

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32

Metwally, Abdelkader A., and Rania M. Hathout. "Computer-Assisted Drug Formulation Design: Novel Approach in Drug Delivery." Molecular Pharmaceutics 12, no. 8 (2015): 2800–2810. http://dx.doi.org/10.1021/mp500740d.

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33

Sharma, Anu, Lalubhai Jangid, Nusrat Shaikh, and Jitendra Bhangale. "Computer-Aided Drug Design Boon in Drug Discovery." Asian Journal of Organic & Medicinal Chemistry 7, no. 1 (2022): 55–64. http://dx.doi.org/10.14233/ajomc.2022.ajomc-p361.

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An innovative sequential step of detecting new medicines or drugs dependent on the information of a target is called drug design. The drug is a small molecule that alters the capacity of a bimolecular, example, protein, receptor or catalyst that leads to restorative incentive for patients. Designing of drug by computational method helped steady use of computational science to find, improve and study drugs as well as biologically related active molecules. The displaying examines like the structure-based plan; ligand-based drugs structure; database looking and restricting partiality dependent on

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34

CHRISTIE, MICHAEL. "BOUNDARIES AND ACCOUNTABILITIES IN COMPUTER-ASSISTED ETHNOBOTANY." Research and Practice in Technology Enhanced Learning 1, no. 3 (2006): 285–96. https://doi.org/10.58459/rptel.2006.1285-296.

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Designing software alongside ethnobotanists and Indigenous owners and practitioners of traditional knowledge, brings to light a range of issues which expose some of the assumptions underlying both Western ethnobotany and software design. In collaborating over the development of software to facilitate the use of digital objects in knowledge work, issues of knowledge politics, accountability, ontologies, and epistemologies arise. This paper discusses the ways these issues, in a particular context, led to the development of a flexible, ontologically flat, epistemologically open, ethnobotanical so

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35

Carter, Kathy, and Neil Wiseman. "Designing in fives." Information Design Journal 5, no. 2 (1987): 159–65. http://dx.doi.org/10.1075/idj.5.2.05car.

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This paper discusses a computer-assisted design system that makes use of multiple windowing, and its implementation f or typeface design. The system assigns each of five levels in the design task to a separate window, and allows the effect of changes made at any level to be seen in the other windows. The system is designed to be acceptable to designers and to avoid inhibiting their creativity.

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36

Bartuś, Kamila. "Designing the Competitive Intelligence Model for Organization." Annales Universitatis Mariae Curie-Skłodowska, sectio H – Oeconomia 57, no. 1 (2023): 7–39. http://dx.doi.org/10.17951/h.2023.57.1.7-39.

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Theoretical background: These studies are motivated by three reasons: (1) the Competitive Intelligence (CI) approach is a critical factor in increasing the organization’s ability to monitor and strengthen competitive advantage; (2) too little research has been done on the use of new management theories in the CI approach and (3) there is no research devoted to computer-assisted CI. Purpose of the article: This study proposes a comprehensive framework for extending the CI’s potential in the organization’s activities and its computer-assisted support. The purpose of this article is to develop a

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37

Park, Seungbae. "Implications of Learning Strategy Research for Designing Computer-Assisted Instruction." Journal of Research on Computing in Education 27, no. 4 (1995): 435–56. http://dx.doi.org/10.1080/08886504.1995.10782144.

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38

Logunov, A. V., Yu N. Shmotin, and D. V. Danilov. "Methodological fundamentals of computer-assisted designing of nickel-based superalloys." Russian Metallurgy (Metally) 2015, no. 13 (2015): 1041–45. http://dx.doi.org/10.1134/s0036029515130121.

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39

Logunov, A. V., Yu N. Shmotin, and D. V. Danilov. "Methodological fundamentals of computer-assisted designing of nickel-based superalloys." Russian Metallurgy (Metally) 2015, no. 13 (2015): 1046–52. http://dx.doi.org/10.1134/s0036029515130133.

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Logunov, A. V., Yu N. Shmotin, and D. V. Danilov. "Methodological fundamentals of computer-assisted designing of nickel-based superalloys." Russian Metallurgy (Metally) 2015, no. 13 (2015): 1053–59. http://dx.doi.org/10.1134/s0036029515130145.

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41

Arora, Neelima, and Amit Kumar Banerjee. "Computer Aided Drug Designing for Combating Diseases (Part 1)." Current Topics in Medicinal Chemistry 18, no. 13 (2018): 1029–30. http://dx.doi.org/10.2174/156802661813180831123005.

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42

Waters, Judith, John G. Robertson, and David Kerr. "Computer-Assisted Drug Prevention and Treatment Program Evaluation." Computers in Human Services 9, no. 1-2 (1993): 155–62. http://dx.doi.org/10.1300/j407v09n01_18.

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43

Bailey, Michael. "Innovative Drug Formulary Management Through Computer-Assisted Protocols." Journal of Managed Care Pharmacy 4, no. 3 (1998): 246–52. http://dx.doi.org/10.18553/jmcp.1998.4.3.246.

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44

van Hilten, Niek, Florent Chevillard, and Peter Kolb. "Virtual Compound Libraries in Computer-Assisted Drug Discovery." Journal of Chemical Information and Modeling 59, no. 2 (2019): 644–51. http://dx.doi.org/10.1021/acs.jcim.8b00737.

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45

Corliss, Don A. "Computer-assisted help desk for handling drug benefits." American Journal of Health-System Pharmacy 54, no. 17 (1997): 1941–45. http://dx.doi.org/10.1093/ajhp/54.17.1941.

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46

Reker, Daniel, and Gisbert Schneider. "Active-learning strategies in computer-assisted drug discovery." Drug Discovery Today 20, no. 4 (2015): 458–65. http://dx.doi.org/10.1016/j.drudis.2014.12.004.

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Uttam, Kumar* Priyal jain Dr. Jitendra banweer. "Artificial Intelligence Based Drug Designing." International Journal of Pharmaceutical Sciences 3, no. 5 (2025): 1535–52. https://doi.org/10.5281/zenodo.15380466.

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The combination of Artificial Intelligence (AI) and pharmaceutical science is creating exciting changes in the way new medicines are discovered and developed. Significant developments in artificial intelligence and machine learning offer a game-changing prospect for pharmaceutical dosage form testing, formulation, and medication discovery. AI can help lower development costs. In addition to predicting the pharmacokinetics and toxicity of potential drugs, machine learning techniques aid in the design of experiment. By prioritizing and optimizing lead compounds, this capability lessens the need

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48

Kaliaperumal, Kumaravel, Govindarajan S, Kamalam Ravi, Ian Pranandi, P. Vinod Kumar, and V. M. Gobinath. "AI-Assisted Design and Biochemical Optimization of Protein Structures for Enhanced Drug Delivery in Chemotherapy." Journal of Neonatal Surgery 14, no. 7 (2025): 147–51. https://doi.org/10.63682/jns.v14i7.5201.

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Chemotherapy remains the primary treatment for most malignancies; nevertheless, it is troubled by a handful of hindrances like non-specificity of the drug targeting agents, side effects, or actual drug resistance. Thus, protein engineering could be the answer to these problems by designing proteins capable of specific targeting of cancer cells, reducing unwanted drug toxicity, or carrying out controlled drug release. AI, in this regard, encompasses protein structure optimization for accelerated drug delivery and enhancement of the therapeutic efficacy. The present paper looks at AI utilization

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Kawata, Seiichi, Atsushi Watanabe, and Yasumaru Kubo. "An Automated Control System-Designing System Assisted by Hypothetical Reasoning." Journal of Robotics and Mechatronics 2, no. 5 (1990): 335–43. http://dx.doi.org/10.20965/jrm.1990.p0335.

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Most studies of the so-called CACSD (Computer-Aided Control System Design) have aimed at the development of computer systems which will assist control engineers to design effectively, making better use of sophisticated machine interfaces and the graphic environment, and do not aim at automated control design beyond assisting the user in designing control systems. The present study has developed a system, which is aimed at the automation of classical control system design, by describing the dialogue between man and computer as a computer program through techniques of knowledge engineering. In p

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Choi, Soo-Young. "APPLICATION OF COMPONENT DISPLAY THEORY IN DESIGNING AND DEVELOPING CALI." CALICO Journal 3, no. 4 (2013): 40–45. http://dx.doi.org/10.1558/cj.v3i4.40-45.

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Component Display Theory—(Merrill 1983; Merrill, Kowallis, and Wilson 1981) has been developed to be an analytical theory-based instructional design guide. It was the rationale underlying the design of the TICCIT computer-assisted learning system. It forms also a major foundation for hundreds of hours of instruction designed by Courseware, Inc. This paper discusses step-by-step procedures of its use in designing a goal-oriented Computer Assisted Language Instruction (CALI), and in quantifying the effectiveness of the instruction as a preliminary evaluation tool.

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