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Articles de revues sur le sujet « Computer-based drug design »

Auteur : Grafiati

Publié le 9 mars 2023

Mis à jour le 31 juillet 2025

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1

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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Apurva, Patel1 Astha Sachdeva2. "Computer Aided Drug Design." International Journal of Pharmaceutical Sciences 3, no. 5 (2025): 2645–51. https://doi.org/10.5281/zenodo.15432398.

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Computer-Aided Drug Design (CADD) has emerged as a transformative approach in pharmaceutical research, integrating computational tools and molecular modeling techniques to accelerate and optimize the drug discovery process. This review provides a comprehensive overview of the fundamental principles, methodologies, and applications of CADD, including structure-based and ligand-based drug design, molecular docking, pharmacophore modeling, and virtual screening. Advances in bioinformatics, artificial intelligence, and high- performance computing have significantly enhanced the accuracy and effici

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Douguet, Dominique, Hélène Munier-Lehmann, Gilles Labesse, and Sylvie Pochet. "LEA3D: A Computer-Aided Ligand Design for Structure-Based Drug Design." Journal of Medicinal Chemistry 48, no. 7 (2005): 2457–68. http://dx.doi.org/10.1021/jm0492296.

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Pliushcheuskaya, Palina, and Georg Künze. "Recent Advances in Computer-Aided Structure-Based Drug Design on Ion Channels." International Journal of Molecular Sciences 24, no. 11 (2023): 9226. http://dx.doi.org/10.3390/ijms24119226.

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Ion channels play important roles in fundamental biological processes, such as electric signaling in cells, muscle contraction, hormone secretion, and regulation of the immune response. Targeting ion channels with drugs represents a treatment option for neurological and cardiovascular diseases, muscular degradation disorders, and pathologies related to disturbed pain sensation. While there are more than 300 different ion channels in the human organism, drugs have been developed only for some of them and currently available drugs lack selectivity. Computational approaches are an indispensable t

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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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Lin, Yipeng. "Review of Modern Computer-aided Drug Design Methods." International Journal of Biology and Life Sciences 1, no. 1 (2022): 47–50. http://dx.doi.org/10.54097/ijbls.v1i1.3230.

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Computer technology has developed rapidly in recent decades, and it is also widely used in the field of drug research and development. Computer-aided drug design (CADD) has appeared in the form of assistance to drug discovery process in this background. Computer-aided drug design can save time which is spent in the experimental process in the real world. Since appearance of computer-based drug design strategies, the concepts of HTS, structure-based and ligand-based drug design (SBDD and LBDD), and virtual screening (VS) have been proposed. These technologies have their own advantages and disad

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Surabhi, Surabhi, and BK Singh. "COMPUTER AIDED DRUG DESIGN: AN OVERVIEW." Journal of Drug Delivery and Therapeutics 8, no. 5 (2018): 504–9. http://dx.doi.org/10.22270/jddt.v8i5.1894.

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Discovery and development of a new drug is generally known as a very complex process which takes a lot of time and resources. So now a day’s computer aided drug design approaches are used very widely to increase the efficiency of the drug discovery and development course. Various approaches of CADD are evaluated as promising techniques according to their need, in between all these structure-based drug design and ligand-based drug design approaches are known as very efficient and powerful techniques in drug discovery and development. These both methods can be applied with molecular docking to v

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Yu, Wenye, and Zhenyu Chen. "Computer Aided Drug Design Based on Artificial Intelligence Algorithm." Journal of Physics: Conference Series 2066, no. 1 (2021): 012012. http://dx.doi.org/10.1088/1742-6596/2066/1/012012.

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Abstract The problems such as high cost and long development time in drug design and development have an important impact on its development, which makes many scholars devote themselves to looking for the auxiliary model of drug design. With the rapid development of computer technology, computer-aided drug molecular research model is more and more mature. This paper aims to study the computer-aided drug system based on artificial intelligence algorithm, so that researchers can speed up the process and reduce the cost when searching for specific protein molecules. In this paper, the principle o

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Schneider, Gisbert, and Uli Fechner. "Computer-based de novo design of drug-like molecules." Nature Reviews Drug Discovery 4, no. 8 (2005): 649–63. http://dx.doi.org/10.1038/nrd1799.

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Gurung, Arun Bahadur, Mohammad Ajmal Ali, Joongku Lee, Mohammad Abul Farah, and Khalid Mashay Al-Anazi. "An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19." BioMed Research International 2021 (June 24, 2021): 1–18. http://dx.doi.org/10.1155/2021/8853056.

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The recent outbreak of the deadly coronavirus disease 19 (COVID-19) pandemic poses serious health concerns around the world. The lack of approved drugs or vaccines continues to be a challenge and further necessitates the discovery of new therapeutic molecules. Computer-aided drug design has helped to expedite the drug discovery and development process by minimizing the cost and time. In this review article, we highlight two important categories of computer-aided drug design (CADD), viz., the ligand-based as well as structured-based drug discovery. Various molecular modeling techniques involved

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Pranali R. Bhujade, Khemutai G. Shedame, Pooja R. Hatwar, Dr. Ravindra L. Bakal, Krushnali N. Nehar, and Ankita Y.Gawai. "A Review on Computer Aided Drug Design – In Silico." Asian Journal of Pharmaceutical Research and Development 12, no. 6 (2024): 80–85. https://doi.org/10.22270/ajprd.v12i6.1467.

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The process of drug discovery takes a long time and costs a lot of money. Computer-Aided Drug Design (CADD) has become an important part of modern drug discovery because it speeds up the process and lowers prices. CADD includes many methods, such as Structure-Based Drug Design (SBDD) and Ligand-Based Drug Design (LBDD). These use computer programs to do things like molecular docking, virtual screening, QSAR, pharmacophore modeling, and molecular dynamics. LBDD is used when the shapes of receptors are unknown, while SBDD uses machine learning. This review provides a comprehensive overview of CA

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Shimada, Jun, Sean Ekins, Carl Elkin, Eugene I. Shakhnovich, and Jean-Pierre Wery. "Integrating computer-based de novo drug design and multidimensional filtering for desirable drugs." TARGETS 1, no. 6 (2002): 196–205. http://dx.doi.org/10.1016/s1477-3627(02)02274-2.

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De, Baishakhi, Koushik Bhandari, Francisco J. B. Mendonça, Marcus T. Scotti, and Luciana Scotti. "Computational Studies in Drug Design Against Cancer." Anti-Cancer Agents in Medicinal Chemistry 19, no. 5 (2019): 587–91. http://dx.doi.org/10.2174/1871520618666180911125700.

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Background: The application of in silico tools in the development of anti cancer drugs. Objective: The summing of different computer aided drug design approaches that have been applied in the development of anti cancer drugs. Methods: Structure based, ligand based, hybrid protein-ligand pharmacophore methods, Homology modeling, molecular docking aids in different steps of drug discovery pipeline with considerable saving in time and expenditure. In silico tools also find applications in the domain of cancer drug development. Results: Structure-based pharmacophore modeling aided in the identific

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Dorahy, Georgia, Jake Zheng Chen, and Thomas Balle. "Computer-Aided Drug Design towards New Psychotropic and Neurological Drugs." Molecules 28, no. 3 (2023): 1324. http://dx.doi.org/10.3390/molecules28031324.

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Central nervous system (CNS) disorders are a therapeutic area in drug discovery where demand for new treatments greatly exceeds approved treatment options. This is complicated by the high failure rate in late-stage clinical trials, resulting in exorbitant costs associated with bringing new CNS drugs to market. Computer-aided drug design (CADD) techniques minimise the time and cost burdens associated with drug research and development by ensuring an advantageous starting point for pre-clinical and clinical assessments. The key elements of CADD are divided into ligand-based and structure-based m

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Pradnya, Prashant Shinde Monika Gopal Shinde. "Fragment Based Drug Design: A Review." International Journal in Pharmaceutical Sciences 2, no. 7 (2024): 171–76. https://doi.org/10.5281/zenodo.12610829.

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Effective small molecule development can be achieved through the use of fragment based drug design. Several powerful compounds with a wide range of targets have been created with this method. Finding tiny chemical fragments that bind to biological targets and can then be refined to resemble lead molecules is known as ‘fragment-based drug design’. The methods for identifying fragments, screening them, and turning them into hits or leads—including fragment growth, fragment linking, fragment self-assembly, and targeted libraries—are covered in this article. FBDD will be mo

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Sachin, S. Padole, J. Asnani Alpana, R. Chaple Dinesh, and G. Katre Soumya. "A review of approaches in computer-aided drug design in drug discovery." GSC Biological and Pharmaceutical Sciences 19, no. 2 (2022): 075–83. https://doi.org/10.5281/zenodo.6627446.

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The process of discovering and developing a new medication is often seen as a lengthy and expensive endeavors. As a result, computer-aided drug design methods are now frequently utilized to improve the efficiency of the drug discovery and development process. Various CADD approaches are regarded as potential techniques based on their needs; nevertheless, structure-based drug design and ligand-based drug design approaches are well-known as highly efficient and powerful strategies in drug discovery and development. Both of these approaches may be used in conjunction with molecular docking to con

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Aditee, Kagde* Dr. Mrunal Shirsat Anjali Zende. "Drug Design: A Comprehensive Review." International Journal of Pharmaceutical Sciences 3, no. 1 (2025): 2548–52. https://doi.org/10.5281/zenodo.14774296.

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Drug design is a systematic and innovative process aimed at creating pharmaceutical compounds that interact with biological targets to treat or manage diseases. With recent advancements in computational biology and artificial intelligence, traditional methods of drug discovery are now complemented by highly efficient Computer-Aided Drug Design (CADD). This evolution has minimized resource expenditure, accelerated timelines, and enabled the exploration of complex disease mechanisms. This review elaborates on the principles, methodologies, applications, and the role of advanced software in drug

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Szarecka, Agnieszka, and Christopher Dobson. "Protein Structure Analysis: Introducing Students to Rational Drug Design." American Biology Teacher 81, no. 6 (2019): 423–29. http://dx.doi.org/10.1525/abt.2019.81.6.423.

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We describe a series of engaging exercises in which students emulate the process that researchers use to efficiently develop new pharmaceutical drugs, that of rational drug design. The activities are taken from a three- to four-hour workshop regularly conducted with first-year college students and presented here to take place over three to four class periods. Although targeted at college students, these activities may be appropriate at the high school level as well, particularly in an AP Biology course. The exercises introduce students to the topics of bioinformatics and computer modeling, in

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Natolotriniavo Tendrinarisoa RANDRIAMAMISOLONIRINA, Olivier Fridolin MAMINIAINA, Andriambandaina Abel ANDRIANTSIMAHAVANDY, and Mirantsoa Suzanne RAZAFINDRAFARA. "Application of computer-aided drug design in drug discovery and development: Updating knowledge." GSC Advanced Research and Reviews 21, no. 1 (2024): 209–27. http://dx.doi.org/10.30574/gscarr.2024.21.1.0360.

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Coronavirus (CoV) diseases are widespread throughout the world and have caused considerable socio-economic disruptions. For this reason, efforts have been made to develop a direct or indirect antiviral drugs against these diseases. However, no specific antiviral drug has yet been approved by the Food and Drug Administration (FDA) for CoV infections. Thus, the challenge in discovering therapeutic molecules against these infections remains pertinent. Computer-aided drug design (CADD) is one of the modern techniques for drug discovery and development. It accelerates the process, minimizes costs,

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P.L.Sujatha, K.Anbu Kumar, P.Devendran, S.P.Preetha, and Manikkavasagan Ilangopathy3. "APPLICATION OF COMPUTATIONAL METHODS IN DRUG DISCOVERY." Indian Journal of Veterinary and Animal Sciences Research 53, no. 5 (2025): 1–8. https://doi.org/10.56093/ijvasr.v53i5.161975.

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Rational drug design, is the inventive process of finding new medications based on knowledge of the biological target. Drug design involves the design of small molecules that are complementary in shape and charge to the bimolecular target to which they interact and therefore will bind to it. In the experiment based approach, drugs are discovered through trial and error. With high R&D cost and consumption, computational drug discovery helps scientists gain insight into drug receptor interactions and reduce time and cost. Scientists can predict whether the molecule will succeed or fail in th

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Oli, Bharti. "Revolutionizing Drug Discovery: A Comprehensive Review of Computer-Aided Drug Design Approaches." International Journal for Research in Applied Science and Engineering Technology 12, no. 7 (2024): 308–17. http://dx.doi.org/10.22214/ijraset.2024.63563.

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Abstract: Computer-Aided Drug Design (CADD) has significantly advanced the drug discovery process, offering tools to enhance efficiency and reduce costs. This review explores essential CADD methodologies, including molecular docking, virtual screening, ADMET profiling, homology modeling, and Quantitative Structure-Activity Relationship (QSAR) models. Molecular docking predicts interactions between drugs and targets, while virtual screening evaluates large compound libraries to identify promising candidates. ADMET profiling assesses pharmacokinetic and toxicological properties early in developm

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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 so

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Poroikov, V. V. "Computer-aided drug design: from discovery of novel pharmaceutical agents to systems pharmacology." Biomeditsinskaya Khimiya 66, no. 1 (2020): 30–41. http://dx.doi.org/10.18097/pbmc20206601030.

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New drug discovery is based on the analysis of public information about the mechanisms of the disease, molecular targets, and ligands, which interaction with the target could lead to the normalization of the pathological process. The available data on diseases, drugs, pharmacological effects, molecular targets, and drug-like substances, taking into account the combinatorics of the associative relations between them, correspond to the Big Data. To analyze such data, the application of computer-aided drug design methods is necessary. An overview of the studies in this area performed by the Labor

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Sutch, Brian T., Rebecca M. Romero, Nouri Neamati, and Ian S. Haworth. "Integrated Teaching of Structure-Based Drug Design and Biopharmaceutics: A Computer-Based Approach." Journal of Chemical Education 89, no. 1 (2011): 45–51. http://dx.doi.org/10.1021/ed200151b.

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Daina, Antoine, Marie-Claude Blatter, Vivienne Baillie Gerritsen, et al. "Drug Design Workshop: A Web-Based Educational Tool To Introduce Computer-Aided Drug Design to the General Public." Journal of Chemical Education 94, no. 3 (2017): 335–44. http://dx.doi.org/10.1021/acs.jchemed.6b00596.

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Farber, B.S., A.V. Martynov, and I.R. Kleyn. "NEW DISCOVERIES OF PHARMACEUTICAL DRUGS BASED ON TRIZ AND COMPUTER MATHEMATICAL MODELING CREATION OF NEW MEDICAL DRUGS BASED ON TRIZ AND COMPUTER MATHEMATICAL MODELING." Annals of Mechnikov Institute, no. 4 (January 23, 2019): 15–34. https://doi.org/10.5281/zenodo.2547445.

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The article provides an overview of the current state of the use of TRIZ in the pharmaceutical industry and our R&D efforts in that area, based on TRIZ and computer mathematical modeling. Drug development is one of the most important research areas, which affects almost every  family, and each one of us. However, nobody in the world has used TRIZ as a philosophy of solving problems in such important area as pharmaceutical research and development to develop new efficient medical drugs. The application of the principles of TRIZ in this arena opens up broad prospects in the creation of

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Niazi, Sarfaraz K., and Zamara Mariam. "Computer-Aided Drug Design and Drug Discovery: A Prospective Analysis." Pharmaceuticals 17, no. 1 (2023): 22. http://dx.doi.org/10.3390/ph17010022.

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In the dynamic landscape of drug discovery, Computer-Aided Drug Design (CADD) emerges as a transformative force, bridging the realms of biology and technology. This paper overviews CADDs historical evolution, categorization into structure-based and ligand-based approaches, and its crucial role in rationalizing and expediting drug discovery. As CADD advances, incorporating diverse biological data and ensuring data privacy become paramount. Challenges persist, demanding the optimization of algorithms and robust ethical frameworks. Integrating Machine Learning and Artificial Intelligence amplifie

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Nayarisseri, Anuraj. "Experimental and Computational Approaches to Improve Binding Affinity in Chemical Biology and Drug Discovery." Current Topics in Medicinal Chemistry 20, no. 19 (2020): 1651–60. http://dx.doi.org/10.2174/156802662019200701164759.

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Drug discovery is one of the most complicated processes and establishment of a single drug may require multidisciplinary attempts to design efficient and commercially viable drugs. The main purpose of drug design is to identify a chemical compound or inhibitor that can bind to an active site of a specific cavity on a target protein. The traditional drug design methods involved various experimental based approaches including random screening of chemicals found in nature or can be synthesized directly in chemical laboratories. Except for the long cycle design and time, high cost is also the majo

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Patel, Jimish R., Hirak V. Joshi, Ujashkumar A. Shah, and Jayvadan K. Patel. "A Review on Computational Software Tools for Drug Design and Discovery." Indo Global Journal of Pharmaceutical Sciences 12 (2022): 53–81. http://dx.doi.org/10.35652/igjps.2022.12006.

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In the current era of modern drug design & development via computer-aided drug design, the potential role of computational software tools is widely enlarged in use. Computer-based drug design is revolutionary in the new drug discovery process because these processes are fast, time, and cost-saving with more efficient pharmacological activity. Computer-Based drug design is mainly applied for the drug-design and gets many successes in new drug research. There is plenty of software available in drug design; however; still, many issues are rising during its use. To clarify these issues, an att

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Bruch, Eduardo M., Stéphanie Petrella, and Marco Bellinzoni. "Structure-Based Drug Design for Tuberculosis: Challenges Still Ahead." Applied Sciences 10, no. 12 (2020): 4248. http://dx.doi.org/10.3390/app10124248.

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Structure-based and computer-aided drug design approaches are commonly considered to have been successful in the fields of cancer and antiviral drug discovery but not as much for antibacterial drug development. The search for novel anti-tuberculosis agents is indeed an emblematic example of this trend. Although huge efforts, by consortiums and groups worldwide, dramatically increased the structural coverage of the Mycobacterium tuberculosis proteome, the vast majority of candidate drugs included in clinical trials during the last decade were issued from phenotypic screenings on whole mycobacte

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Namitha K N and V Velmurugan. "Review of bioinformatic tools used in Computer Aided Drug Design (CADD)." World Journal of Advanced Research and Reviews 14, no. 2 (2022): 453–65. http://dx.doi.org/10.30574/wjarr.2022.14.2.0394.

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Drug discovery is а time consuming рrосess of finding out a new drug molecule. The process takes many years to complete and needs human resource. These is difficulties have been overcome by introducing computer programmes in drug discovery (CADD) which includes target identification, hit identification, and molecular modification of а lead compound to optimize desired effects and minimize side effects, based on the knowledge of their biological targets. Molecular modelling is the process of designing a molecule with a computer-based collection of programmes (in-silico design) for deriving, rep

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Namitha, K. N., and Velmurugan V. "Review of bioinformatic tools used in Computer Aided Drug Design (CADD)." World Journal of Advanced Research and Reviews 14, no. 2 (2022): 453–65. https://doi.org/10.5281/zenodo.7298898.

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Drug discovery is а time consuming рrосess of finding out a new drug molecule. The process takes many years to complete and needs human resource. These is difficulties have been overcome by introducing computer programmes in drug discovery (CADD) which includes target identification, hit identification, and molecular modification of а lead compound to optimize desired effects and minimize side effects, based on the knowledge of their biological targets. Molecular modelling is the process of designing a molecule with a computer-based collection of programmes (in-silico design) for deriving, rep

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Wang, Ge, Yuhao Bai, Jiarui Cui, Zirui Zong, Yuan Gao, and Zhen Zheng. "Computer-Aided Drug Design Boosts RAS Inhibitor Discovery." Molecules 27, no. 17 (2022): 5710. http://dx.doi.org/10.3390/molecules27175710.

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The Rat Sarcoma (RAS) family (NRAS, HRAS, and KRAS) is endowed with GTPase activity to regulate various signaling pathways in ubiquitous animal cells. As proto-oncogenes, RAS mutations can maintain activation, leading to the growth and proliferation of abnormal cells and the development of a variety of human cancers. For the fight against tumors, the discovery of RAS-targeted drugs is of high significance. On the one hand, the structural properties of the RAS protein make it difficult to find inhibitors specifically targeted to it. On the other hand, targeting other molecules in the RAS signal

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Paiman, Arif, Ahmad Mohammad, and Mubashar Rehman. "Role of Computer Aided Drug Design in Modern Drug Discovery and Pharmacokinetic Prediction." Global Drug Design & Development Review II, no. I (2017): 1–8. http://dx.doi.org/10.31703/gdddr.2017(ii-i).01.

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In modern day, Data on different diseases and drug substances with their properties like modification, side effects, and dose requires documentation data and building library exploring, such library with vast information in every aspect needs computational methods used in CADD. Recognition of specific targets for the drug tested and defining pharmacological activity of a drug candidate based on the structure of both drug and its target, finding outside effects of drugs at the molecular level and calculation of toxicity caused by metabolism of drug applications of Computer aided drug design in

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Sachin S Padole, Alpana J Asnani, Dinesh R Chaple, and Soumya G Katre. "A review of approaches in computer-aided drug design in drug discovery." GSC Biological and Pharmaceutical Sciences 19, no. 2 (2022): 075–83. http://dx.doi.org/10.30574/gscbps.2022.19.2.0161.

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The process of discovering and developing a new medication is often seen as a lengthy and expensive endeavors. As a result, computer-aided drug design methods are now frequently utilized to improve the efficiency of the drug discovery and development process. Various CADD approaches are regarded as potential techniques based on their needs; nevertheless, structure-based drug design and ligand-based drug design approaches are well-known as highly efficient and powerful strategies in drug discovery and development. Both of these approaches may be used in conjunction with molecular docking to con

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Branson, Kim M., and Brian J. Smith. "The Role of Virtual Screening in Computer Aided Structure-Based Drug Design." Australian Journal of Chemistry 57, no. 11 (2004): 1029. http://dx.doi.org/10.1071/ch04161.

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The pharmaceutical industry has embraced computational methods to improve the successful negotiation of hits and leads into drugs in the clinic. This review examines the current status of in silico screening methods and aspects of compound library design.

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Barbany, Montserrat, Hugo Gutiérrez-de Terán, Ferran Sanz, and Jordi Villà-Freixa. "Towards a MIP-based alignment and docking in computer-aided drug design." Proteins: Structure, Function, and Bioinformatics 56, no. 3 (2004): 585–94. http://dx.doi.org/10.1002/prot.20153.

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Kumar, Sanjiv. "ROLE OF COMPUTER-AIDED DRUG DESIGN IN THE DISCOVERY AND DEVELOPMENT OF NEW MEDICINAL AGENTS A REVIEW." Journal of medical pharmaceutical and allied sciences 11, no. 3 (2022): 4794–801. http://dx.doi.org/10.55522/jmpas.v11i3.2300.

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Drug design and development is a time consuming and costly process. Nowadays, computer-aided drug design approaches are usually used to improve drug discovery and advancement efficiency. The role of Computer-Aided Drug Design (CADD) is a diverse discipline in which various versions of applied and basic analysis are interlinked. It is being implemented in various fields including biochemistry, molecular biology, nanotechnology etc. Various employed computational approaches includes ligand-based drug design, structure-based drug design, quantitative structure-property relationships and quantitat

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Farber, B.S., A.V. Martynov, and I.R. Kleyn. "CREATION OF NEW MEDICAL DRUGS BASED ON TRIZ AND COMPUTER MATHEMATICAL MODELING." Annals of Mechnikov Institute, no. 4 (December 12, 2018): 15–34. https://doi.org/10.5281/zenodo.2547580.

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The article provides an overview of the current state of the use of TRIZ in the pharmaceutical industry and our R&D efforts in that area, based on TRIZ and computer mathematical modeling. Drug development is one of the most important research areas, which affects almost every family, and each one of us. However, nobody in the world has used TRIZ as a philosophy of solving problems in such important area as pharmaceutical research and development to develop new efficient medical drugs. The application of the principles of TRIZ in this arena opens up broad prospects in the creation of new cl

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Reddy, R., Ravichandra Mutyala, P. Aparoy, P. Reddanna, and M. Reddy. "Computer Aided Drug Design Approaches to Develop Cyclooxygenase Based Novel Anti-Inflammatory and Anti-Cancer Drugs." Current Pharmaceutical Design 13, no. 34 (2007): 3505–17. http://dx.doi.org/10.2174/138161207782794275.

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Farhadi, Tayebeh, and Seyed MohammadReza Hashemian. "Computer-aided design of amino acid-based therapeutics: a review." Drug Design, Development and Therapy Volume 12 (May 2018): 1239–54. http://dx.doi.org/10.2147/dddt.s159767.

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