Relevant bibliographies by topics / Computer-based drug design

Contents

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

Academic literature on the topic 'Computer-based drug design'

Author: Grafiati
Published: 9 March 2023
Last updated: 31 July 2025

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Journal articles on the topic "Computer-based drug design"

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Xu, Zishuo. "Research on targeted drug design based on computer technology." E3S Web of Conferences 553 (2024): 04013. http://dx.doi.org/10.1051/e3sconf/202455304013.

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This paper provides an insight into the importance and application of computer-aided drug design in today’s drug discovery and development. With the development of medicinal chemistry, molecular biology and proteomics, the synthesis and extraction pathways of many common drugs have been computer-assisted, which helps to optimize the reaction conditions, reduce the generation of waste and hazardous substances, and promote green synthesis and sustainable development. Scientists have conducted in-depth research on the pathogenesis of various diseases, especially in the field of oncology, where si
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ISHIGURO, Masaji. "Computer-Aided Structure Based Drug Design." Journal of the agricultural chemical society of Japan 67, no. 9 (1993): 1295–98. http://dx.doi.org/10.1271/nogeikagaku1924.67.1295.

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Barrawaz, Aateka Y. "COMPUTER AIDED DRUG DESIGN: A MINI-REVIEW." Journal of Medical Pharmaceutical And Allied Sciences 9, no. 5 (2020): 2584–91. http://dx.doi.org/10.22270/jmpas.v9i5.971.

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New drug discovery and development process is considered much complex process which is time consuming and resources accommodating too. So computer aided drug design are being broadly used to enhance the effectiveness of the drug discovery and development process which ultimately saves time and resources. Various approaches to Computer aided drug design are evaluated to shows potential techniques in accordance with their needs. Two approaches are considered to designing of drug first one is structure-based and second one is Ligand based drug designs. In this review, we are discussing about high
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Chaitali, Ingawale* Sandhya Khomane Rupali Kharat* Shrushti Uchale. "Computer Aided and AI based Drug Design." International Journal of Pharmaceutical Sciences, no. 12 (December 16, 2024): 2222–34. https://doi.org/10.5281/zenodo.14498665.

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Pharmaceutical drug discovery is an expensive and time-consuming process. The development of a drug from an initial idea to its entry into the market is a very complex process which can take around 5-10 yrs. and cost is very high upto billion. It is an development process involves use of variety of computational techniques, such as structure activity relationship, quantitative structure activity relationship, molecular mechanics, quantam mechanics, molecular dynamics and drug protein docking. The idea for a new development can come from a variety of sources which include the current necessitie
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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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Zeng, Huahui, and Xiangxiang Wu. "Alzheimer's disease drug development based on Computer-Aided Drug Design." European Journal of Medicinal Chemistry 121 (October 2016): 851–63. http://dx.doi.org/10.1016/j.ejmech.2015.08.039.

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Prathipati, Philip, Anshuman Dixit, and Anil Saxena. "Computer-Aided Drug Design: Integration of Structure-Based and Ligand-Based Approaches in Drug Design." Current Computer Aided-Drug Design 3, no. 2 (2007): 133–48. http://dx.doi.org/10.2174/157340907780809516.

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Ejalonibu, Murtala A., Segun A. Ogundare, Ahmed A. Elrashedy, et al. "Drug Discovery for Mycobacterium tuberculosis Using Structure-Based Computer-Aided Drug Design Approach." International Journal of Molecular Sciences 22, no. 24 (2021): 13259. http://dx.doi.org/10.3390/ijms222413259.

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Developing new, more effective antibiotics against resistant Mycobacterium tuberculosis that inhibit its essential proteins is an appealing strategy for combating the global tuberculosis (TB) epidemic. Finding a compound that can target a particular cavity in a protein and interrupt its enzymatic activity is the crucial objective of drug design and discovery. Such a compound is then subjected to different tests, including clinical trials, to study its effectiveness against the pathogen in the host. In recent times, new techniques, which involve computational and analytical methods, enhanced th
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Suzuki, E., T. Akutsu, and S. Ohsuga. "Knowledge-based system for computer-aided drug design." Knowledge-Based Systems 6, no. 2 (1993): 114–26. http://dx.doi.org/10.1016/0950-7051(93)90026-p.

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Ugariogu, Sylvester Nnaemeka. "Natural Product Chemistry and Computer Aided Drug Design an Approach to Drug Discovery: A Review Article." International Journal of Pharmacognosy & Chinese Medicine 4, no. 3 (2020): 1–8. http://dx.doi.org/10.23880/ipcm-16000207.

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Natural products have been an inherent part of sustaining acculturation because of their medicinal properties. Past discoveries of bioactive natural products have relied on serendipity and accidental experience, and these compounds serve as inspiration for the generation of analogs with desired physicochemical properties. Bioactive natural products with therapeutic potential are abundantly available in nature and some of them are beyond exploration by conventional methods. However there has been a great breakthrough in the study of computer aided drug design (CADD) as many unfruitful lab resea
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Dissertations / Theses on the topic "Computer-based drug design"

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Nomkoko, Thembelani Edmund. "Computer-aided chemical speciation in metal-based drug design." Doctoral thesis, University of Cape Town, 2002. http://hdl.handle.net/11427/21347.

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Formation constants of Cu²⁺, Ni²⁺, Zn²⁺, Ca²⁺ and Gd³⁺ with the polyamine(amide) ligands N,N' -bis(2-hydroxyiminopropionyl) propane-1,3-diamine (L² ) and (1, 15)- bis(N,N-dimethyl)-5, 11-dioxo-8-(N-benzyl)-l ,4,8, 12, 15-pentaazapentadecane (L³ ) as well as those of Gd³⁺ with 3,3,9,9-tetramethyl-4,8-diazaundecane-2,10-dione dioxime (L 1 ) were investigated by glass electrode potentiometry at 25°C and an ionic strength (I) of 0.15 mol dm-³.
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Kumari, Vandana. "Structure-Based Computer Aided Drug Design and Analysis for Different Disease Targets." The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1311612599.

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Mahasenan, Kiran V. "Discovery of novel small molecule enzyme inhibitors and receptor modulators through structure-based computational design." The Ohio State University, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=osu1332367560.

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Shi, Guqin. "Structure-based Computer-aided Drug Design and Analyses against Disease Target: Cytokine IL-6/IL-6R/GP130 Complex." The Ohio State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=osu151197172881965.

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ORSATO, ALEXANDRE. "Studies on tumor drug targeting." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2011. http://hdl.handle.net/10281/19200.

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Tumor drug targeting is one of the most promising therapeutic strategies in oncology. The aim of this PhD work was the study of the essential features required for the assembly of tumor targeting conjugates.This work was focused on the deveploment of ligands for the GRP receptor that should function as carrier molecules for the targeting of tumor cells overexpressing this receptor. For this purpose, non-peptide GRP mimetics were designed, using a computer-based drug design technique, synthesized and tested. Two analogue compounds based on a bicyclic scaffold exerted an antagonist behaviour on
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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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Craan, Tobias Friedrich [Verfasser], and Gerhard [Akademischer Betreuer] Klebe. "Fragment based Drug Discovery : Design and Validation of a Fragment Library ; Computer-based Fragment Screening and Fragment-to-Lead Expansion / Tobias Friedrich Craan. Betreuer: Gerhard Klebe." Marburg : Philipps-Universität Marburg, 2011. http://d-nb.info/1013288807/34.

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Panei, Francesco Paolo. "Advanced computational techniques to aid the rational design of small molecules targeting RNA." Electronic Thesis or Diss., Sorbonne université, 2024. http://www.theses.fr/2024SORUS106.

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Les molécules d'ARN sont devenues des cibles thérapeutiques majeures, et le ciblage par petites molécules se révèle particulièrement prometteur. Cependant, malgré leur potentiel, le domaine est encore en développement, avec un nombre limité de médicaments spécifiquement conçus pour l'ARN. La flexibilité intrinsèque de l'ARN, bien qu'elle constitue un obstacle, introduit des opportunités thérapeutiques que les outils computationnels actuels ne parviennent pas pleinement à exploiter malgré leur prédisposition. Le projet de cette thèse est de construire un cadre computationnel plus complet pour l
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Ward, D. J. "Further development of methods for the computer-aided design of neuropeptide-based drugs." Thesis, University of Manchester, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.280534.

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Vankayala, Sai Lakshmana Kumar. "Computational Approaches for Structure Based Drug Design and Protein Structure-Function Prediction." Scholar Commons, 2013. http://scholarcommons.usf.edu/etd/4601.

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This dissertation thesis consists of a series of chapters that are interwoven by solving interesting biological problems, employing various computational methodologies. These techniques provide meaningful physical insights to promote the scientific fields of interest. Focus of chapter 1 concerns, the importance of computational tools like docking studies in advancing structure based drug design processes. This chapter also addresses the prime concerns like scoring functions, sampling algorithms and flexible docking studies that hamper the docking successes. Information about the different kin
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Books on the topic "Computer-based drug design"

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Du, Qishi. Developments in structure-based theoretical modeling of hydrophobicity for computer-aided drug design. Laurentian University Press, 1995.

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Harren, Jhoti, and Leach Andrew R, eds. Structure-based drug discovery. Springer, 2007.

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Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches. Elsevier, 2022. http://dx.doi.org/10.1016/c2020-0-04039-9.

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Poroikov, Vladimir, and Roman Efremov, eds. PROCEEDINGS BOOK OF THE XXVIII SYMPOSIUM "BIOINFORMATICS AND COMPUTER-AIDED DRUG DISCOVERY", MOSCOW, 2022. Institute of Biomedical Chemistry, Moscow, Russia, 2022. http://dx.doi.org/10.18097/bcadd2022.

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The materials of the XXVIII Symposium "Bioinformatics and Computer-Aided Drug Discovery" are presented. This Symposium is dedicated to the emerging challenges and opportunities for in silico drug discovery.The Symposium's main topics: development and practical application of computational methods for finding and validation of new pharmacological targets, in silico design of potent and safe pharmaceutical agents, optimization of the structure and properties of drug-like compounds, rational approaches to the utilization of pharmacotherapeutic remedies in medical practice. This information will b
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Zaheer Ul-Haq and Angela K. Wilson, eds. Frontiers in Computational Chemistry: Volume 6. BENTHAM SCIENCE PUBLISHERS, 2022. http://dx.doi.org/10.2174/97898150368481220601.

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Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The sixth volume of this series features these six different perspectives on the application of computational chemistry in rationa
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(Editor), Harren Jhoti, and Andrew R. Leach (Editor), eds. Structure-based Drug Discovery. Springer, 2007.

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R, Leach· Andrew, and Harren Jhoti. Structure-based Drug Discovery. Springer, 2010.

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Book chapters on the topic "Computer-based drug design"

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Loftus, Philip, Marvin Waldman, and Robert F. Hout. "Computer-Based Approaches to Drug Design." In Drug Discovery and Development. Humana Press, 1987. http://dx.doi.org/10.1007/978-1-4612-4828-6_3.

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Hawkins, Paul C. D., and Gunther Stahl. "Ligand-Based Methods in GPCR Computer-Aided Drug Design." In Methods in Molecular Biology. Springer New York, 2017. http://dx.doi.org/10.1007/978-1-4939-7465-8_18.

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Hartog, Peter B. R., Emma Svensson, Lewis Mervin, Samuel Genheden, Ola Engkvist, and Igor V. Tetko. "Registries in Machine Learning-Based Drug Discovery: A Shortcut to Code Reuse." In Lecture Notes in Computer Science. Springer Nature Switzerland, 2024. http://dx.doi.org/10.1007/978-3-031-72381-0_9.

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AbstractComputer-aided drug discovery gradually builds on previous work and requires reusable code to advance research. Currently, research code is mainly used to provide further insights into the original research whilst code reuse has a lower priority. Modularity, the segmentation of code for independent modules, promotes good coding practices and code reuse. The registry pattern has been proposed as a way to call functionalities dynamically, but it is currently overlooked as a shortcut to promote code reuse. In this work, we expand the registry pattern to better suit computer-aided drug dis
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Andrianov, A. M., I. A. Kashyn, and A. V. Tuzikov. "Computer-Based Technologies for Virtual Screening and Analysis of Chemical Compounds Promising for Anti-HIV-1 Drug Design." In Communications in Computer and Information Science. Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-54220-1_2.

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Godara, Priya, and Dhaneswar Prusty. "The Application of Computer-Aided Drug Design Methods for Developing Natural Compound-Based Therapeutics Against SARS-CoV-2." In Bioactive Compounds Against SARS-CoV-2. CRC Press, 2023. http://dx.doi.org/10.1201/9781003323884-2.

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Agnihotry, Shikha, Rajesh Kumar Pathak, Ajeet Srivastav, Pradeep Kumar Shukla, and Budhayash Gautam. "Molecular Docking and Structure-Based Drug Design." In Computer-Aided Drug Design. Springer Singapore, 2020. http://dx.doi.org/10.1007/978-981-15-6815-2_6.

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Gubernator, K., C. Broger, D. Bur, et al. "Structure-Based Ligand Design." In Computer Aided Drug Design in Industrial Research. Springer Berlin Heidelberg, 1995. http://dx.doi.org/10.1007/978-3-662-03141-4_4.

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Liu, Haoran, Xiaolong Zhang, Xiaoli Lin, and Jing Hu. "An Efficient Drug Design Method Based on Drug-Target Affinity." In Lecture Notes in Computer Science. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-4749-2_65.

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Droschinsky, Andre, Lina Humbeck, Oliver Koch, Nils M. Kriege, Petra Mutzel, and Till Schäfer. "Graph-Based Methods for Rational Drug Design." In Lecture Notes in Computer Science. Springer Nature Switzerland, 2022. http://dx.doi.org/10.1007/978-3-031-21534-6_5.

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AbstractRational drug design deals with computational methods to accelerate the development of new drugs. Among other tasks, it is necessary to analyze huge databases of small molecules. Since a direct relationship between the structure of these molecules and their effect (e.g., toxicity) can be assumed in many cases, a wide set of methods is based on the modeling of the molecules as graphs with attributes.Here, we discuss our results concerning structural molecular similarity searches and molecular clustering and put them into the wider context of graph similarity search. In particular, we di
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Sessa, Lucia, Luigi Di Biasi, Simona Concilio, and Stefano Piotto. "Fragment Based Molecular Dynamics for Drug Design." In Communications in Computer and Information Science. Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-78658-2_4.

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Conference papers on the topic "Computer-based drug design"

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Hu, Chenhui, Kun Li, Longtao Hu, Yida Xiong, Xiantao Cai, and Wenbin Hu. "Collaborative Drug Design Based on A Drug-Drug Interaction-Guided Diffusion Model." In 2025 28th International Conference on Computer Supported Cooperative Work in Design (CSCWD). IEEE, 2025. https://doi.org/10.1109/cscwd64889.2025.11033225.

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Barhate, Yash, Daniel Casas-Orozco, Daniel J. Laky, Gintaras V. Reklaitis, and Zoltan K. Nagy. "Hybrid Rule-based and Optimization-driven Decision Framework for the Rapid Synthesis of End-to-End Optimal (E2EO) and Sustainable Pharmaceutical Manufacturing Flowsheets." In Foundations of Computer-Aided Process Design. PSE Press, 2024. http://dx.doi.org/10.69997/sct.115998.

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In this paper, a hybrid heuristic rule-based and deterministic optimization-driven process decision framework is presented for the analysis and optimization of process flowsheets for end-to-end optimal (E2E0) pharmaceutical manufacturing. The framework accommodates various operating modes, such as batch, semi-batch and continuous, for the different unit operations that implement each manufacturing step. To address the challenges associated with solving process synthesis problems using a simulation-optimization approach, heuristic-based process synthesis rules are employed to facilitate the red
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Sarkis, Miriam, Steven Sachio, Nilay Shah, Cleo Kontoravdi, and Maria M. Papathanasiou. "Towards 3-fold sustainability in biopharmaceutical process development and product distribution." In Foundations of Computer-Aided Process Design. PSE Press, 2024. http://dx.doi.org/10.69997/sct.141233.

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The (bio-)pharmaceutical industry is facing crossroads in an effort to ramp up its global capacity, while working to meet net-zero targets and to ensure continuous drug supply. Beyond geopolitical challenges faced worldwide, (bio-)pharmaceutical processes have been historically very complex to design, optimise and integrate in a global distribution network that is resilient and adaptable to changes. In this paper we offer a perspective of how Process Systems Engineering (PSE) tools can support and advance (bio-)pharma practices with an outlook towards 3-fold sustainability. The latter is consi
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Fonseca, Rui, and Fernando Bernardo. "Design of Microfluidic Mixers using Bayesian Shape Optimization." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.199876.

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Microfluidic mixing has gained popularity in the Pharmaceutical Industry due to its application in the field of Nano-based Drug Delivery Systems (DDS). The flow conditions in Microfluidic mixers enable very efficient mixing conditions, which are crucial for the production of Nanoparticles by Flash Nanoprecipitation (FNP), as it enables reproducible production of particles with low-size variability. Mixer geometry is one of the most determinant factors, as it largely determines the flow patterns and the degree of contact between the two mixing streams. In this paper, a shape optimization method
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Shahab, Mohammad, Kensaku Matsunami, Zoltan Nagy, and Gintaras Reklaitis. "Process analysis of end-to-end continuous pharmaceutical manufacturing using PharmaPy." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.154363.

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As pharmaceutical manufacturing is transitioning from traditional batch to continuous manufacturing (CM), there is a lack of tools for CM design and development, which can integrate drug substance and drug product unit operations for overall evaluation. Recently, a Python-based PharmaPy framework was proposed to advance the design, simulation, and analysis of continuous pharmaceutical processes. However, the initial library of models only addressed upstream drug substance processing. In this work, new capabilities, including drug product unit operations such as feeder, blender, and tablet pres
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Gao, Shang, and Brahim Benyahia. "Robust Techno-economic Analysis, Life Cycle Assessment, and Quality and Sustainability by Digital Design of Three Alternative Continuous Pharmaceutical Tablet Manufacturing Processes." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.104102.

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This study presents a comprehensive comparison of the three alternative downstream manufacturing technologies for pharmaceuticals: i) Dry Granulation (DG) through roller compaction, ii) Direct Compaction (DC), and iii) Wet Granulation (WG) based on the economic, environmental and product quality performances. Firstly, the integrated dynamic mathematical models of the different downstream (drug product) processes were developed using gPROMS formulated products based on data from the literature or/and our recent experimental work. The process models were developed and simulated to reliably captu
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Pessina, Daniele, Roberto Andrea Abbiati, Davide Manca, and Maria M. Papathanasiou. "Machine learning-enhanced Sensitivity Analysis for Complex Pharmaceutical Systems." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.133428.

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Pharmacokinetic and pharmacodynamic (PK/PD) models are used to predict drug transport in the body and to assess treatment efficacy and optimal dosage. The kinetic parameters embedded in the models, which define transport across body compartments or drug efficacy, can be linked to patient-specific characteristics; understanding the parameter space-model output relationship is critical towards linking patient population heterogeneity to the therapeutic outcome variability. Global Sensitivity Analysis (GSA) is a well-established tool used to examine parameter-to-parameter interactions, shedding l
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Batista, Daniel V., and Marco S. Reis. "Balancing modelling complexity and experimental effort for conducting QbD on lipid nanoparticles (LNPs) systems." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.163183.

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The promising properties of lipid nanoparticles (LNPs) as drug carriers have been attracting significant attention in the field of drug delivery. However, further research is still required for a better understanding of their integration in the pharmaceutical industry. The Quality by Design (QbD) approach aims at ensuring the safety and efficiency in the development of new drugs, through an holistic, risk-based approach that gathers all sources of knowledge available about the system under analysis. One key resource of the QbD framework is the rich toolkit of Design of Experiments (DOE), to de
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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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Santos, Beatriz P., Maryam Abbasi, Tiago Pereira, Bernardete Ribeiro, and Joel P. Arrais. "Optimizing Recurrent Neural Network Architectures for De Novo Drug Design." In 2021 IEEE 34th International Symposium on Computer-Based Medical Systems (CBMS). IEEE, 2021. http://dx.doi.org/10.1109/cbms52027.2021.00067.

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