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9 articles for “quantitative structure-activity relationship (QSAR).”
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Drug Discovery and Design: Focus on computational approaches used in the discovery and design of new drugs
Abstract: Computational approaches have revolutionized the field of drug discovery and design, offering efficient and cost-effective strategies for identifying and developing new therapeutics. This review article explores the application of computational methods in drug discovery, with a focus on virtual screening techniques, molecular docking, molecular dynamics simulations, and quantitative structure-activity relationship (QSAR) models. Virtual screening plays a crucial role in narrowing down large chemical libraries by utilizing ligand-based and structure-based approaches. …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 1, 2023 · pp. 26–30 Read article
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Illuminating the Frontier of Drug Discovery: Unleashing the Power of Bioinformatics for Unprecedented Breakthroughs
Abstract: It takes a long time and a lot of effort to discover and develop new drugs, which necessitates extensive study and testing. With the help of computational techniques and data analysis, bioinformatics has grown to be a potent tool for drug discovery in recent years, allowing researchers to find new drugs faster. In this review, we examine the role of bioinformatics in drug discovery, including the use of ligand- and …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 2, 2023 · pp. 1–10 Read article
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Harnessing the Medicinal Potential of SwertiaChirata: A Phytochemical Strategy for Controlling Coronavirus Symptoms Like High Fever and Anxiety
Abstract: The current investigation focuses on exploring the therapeutic capacities of SwertiaChirata, colloquially known as Chirata, in managing the symptomatic displays of coronavirus infections. Chirata, a member of the Gentianaceae family, is a distinguished herb extensively used in Ayurvedic and Unani medicinal traditions, acknowledged for its myriad of healing qualities. In addition to its regular use in combating fever and loss of appetite, its prominent antioxidant traits position it as an …
Published in International Journal of Biomedical Innovations and Engineering · Vol. 1, Issue 2, 2023 · pp. 27–31 Read article
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Advancements in Drug Design Technology and Its Impact on COVID-19 Treatment
Abstract: The deadly coronavirus disease 19 (COVID-19) pandemic has recently spread, raising concerns about global health. The search for novel therapeutic compounds is made more necessary by the persistent problem of the absence of licensed medications or vaccinations. By saving money and time, computer-aided drug design has sped up the process of finding and developing new drugs. The structured-based and ligand-based drug discovery subcategories of computer-aided drug design (CADD) are the …
Published in International Journal of Virus Studies · Vol. 1, Issue 1, 2024 · pp. 1–15 Read article
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An Extensive Analysis of Computer-Aided Drug Design for Novel Psychotropic and Neurological Substances
Abstract: A comprehensive review of the use of computer-aided drug design (CADD) in the creation of innovative neurologic and neuropsychiatric medications is given in this article. It discusses the challenges in traditional drug discovery approaches and highlights the role of computational methods in accelerating the identification and optimization of drug candidates targeting psychiatric and neurological disorders. The method of finding new drugs has been completely transformed by Computer-Aided Drug Design (CADD), …
Published in International Journal of Brain Sciences · Vol. 1, Issue 2, 2024 · pp. 19–27 Read article
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A Review on Anesthetic Drug Discovery with Computer Aided Drug Design
Abstract: In contemporary medicine, anaesthesia is essential for enabling surgical procedures, pain control, and patient comfort. Finding and creating safe and efficient anaesthetics is crucial to enhancing patient outcomes and developing the medical field. In this review, we provide a comprehensive overview of anesthetic drug discovery with a focus on the integration of computer-aided drug design (CADD) methodologies. Beginning with an exploration of anesthesia mechanisms and targets, we delve into the …
Published in International Journal of Antibiotics Read article
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A Study on The Impact of Artificial Intelligence in Pharmaceuticals
Abstract: The main goal of artificial intelligence (AI) is to create intelligent modeling, which facilitates knowledge imagination, problem-solving, and decision-making. AI is becoming more and more significant in several pharmacy domains, including polypharmacology, hospital pharmacy, drug discovery, and drug delivery formulation development. Various types of artificial neural networks (ANNs), including deep neural networks (DNNs) and recurrent neural networks (RNNs), are utilized in the development of drug delivery formulations and in drug …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 12, Issue 1, 2025 · pp. 24–32 Read article
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QSAR Modeling Techniques A Comprehensive Review of Tools and Best Practices
Abstract: Quantitative Structure–Activity Relationship (QSAR) modeling has become an essential tool in drug discovery, toxicity assessment, and environmental chemistry. By correlating chemical structure with biological activity or toxicity, QSAR enables the prediction of compound behavior without extensive experimental testing. This approach not only saves time and resources but also supports ethical practices by reducing reliance on animal studies. The evolution of QSAR from basic linear models to advanced machine learning and …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 56–63 Read article
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Pharmacodynamics and Drug–Receptor Interactions: Integrating PK/PD Modeling with Modern Drug Development
Abstract: Understanding drug action requires an integrated perspective of pharmacodynamics and pharmacokinetics, which together determine therapeutic efficacy and safety. This review provides a comprehensive overview of the mechanisms underlying drug action, with particular emphasis on drug–receptor interactions and their role in modulating physiological responses. Drugs exert their effects primarily through interactions with specific biological targets, including receptors, enzymes, ion channels, and transporters, resulting in a spectrum of desired and adverse outcomes. …
Published in Research and Reviews: A Journal of Pharmacology · Vol. 16, Issue 2, 2026 · pp. 33–47 Read article