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47 articles for “Computational drug design”
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The Art of Drug Design and Process Chemistry
Abstract: The creation of safe and efficient medications depends heavily on the art of drug design and process chemistry. This multidisciplinary discipline designs and optimizes drug candidates for therapeutic uses by fusing the concepts of biology, chemistry, and engineering. Researchers can develop compounds with pharmacological activity by using logical drug design techniques if they have a thorough understanding of the molecular targets implicated in disease pathways. By making it easier to …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 1, 2025 · pp. 1–10 Read article
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Computational Study of Sombor Index on Generalized Abid–Waheed Graphs for Polymer Modeling
Abstract: This study investigates the topological properties of generalized Abid Waheed graphs. Development of theoretical models in chemistry, reducing computational complexity while analysing large molecules or networks Abid Waheed graphs play a significant role. Motivated by these findings, the research was extended to encompass generalized Abid Waheed graphs, characterized by r cycles of order s. A notable similarity between Abid Waheed graphs and Jahangir graphs was observed. The potential applications of …
Published in Journal of Polymer & Composites · Vol. 13, Issue 5, 2025 · pp. 267–274 Read article
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Role of Fluid Engineering in Biomedical and Healthcare Systems: A Comprehensive Review
Abstract: Fluid engineering — the study and application of fluid behavior, transport, and interaction — has become a cornerstone of modern biomedical and healthcare systems. This review synthesizes the multifaceted roles fluid engineering plays across diagnostics, therapeutics, biomedical devices, and physiological modeling. Micro-fluidics enables precise manipulation of microliter and nanoliter volumes, facilitating rapid point-of-care diagnostics, high-throughput screening, and the fabrication of uniform nano particles for targeted drug delivery. In cardiovascular medicine, …
Published in Trends in Mechanical Engineering & Technology · Vol. 16, Issue 1, 2026 · pp. 1–5 Read article
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A Comprehensive Study on Improving Contact Lens Performance Through Various Approaches
Abstract: Contact lenses improve vision quality by correcting refractive errors and thus provide a convenient alternative to traditional eyeglasses. Apart from vision enhancement, they have multiple applications in cosmetics, drug delivery, and therapeutic use. The performance of these lenses depends on various factors such as material, design, fitting, and interaction between the lens and the eye. The selection of appropriate materials is crucial for maintaining optimal eye health. Properties like oxygen …
Published in Journal of Polymer & Composites · Vol. 13, Issue 3, 2025 · pp. 211–222 Read article
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Density Functional Theory (DFT): Understanding and Quantifying Molecular Structure of 2-D Materials
Abstract: Density Functional Theory (DFT) has emerged as a cornerstone in computational chemistry and materials science, offering a powerful framework for predicting electronic structures and properties of atoms, molecules, and solids. By focusing on electron density rather than wave functions, DFT simplifies the many-body problem through approximations like the local density approximation (LDA) and generalized-gradient approximations (GGAs). The Hohenberg-Kohn theorems establish the theoretical foundation, proving that ground-state properties are uniquely determined …
Published in Journal of Microelectronics and Solid State Devices · Vol. 12, Issue 2, 2025 · pp. 33–40 Read article
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Implementing Blockchain to Enhance Security in the Pharmaceutical Industry and Combat Drug Counterfeiting
Abstract: Drug counterfeiting has emerged as a critical threat to public health, as it has enabled inferior and counterfeit drugs to flood many markets around the world thereby eroding trust in healthcare systems and patient safety. This paper seeks to address the glaring need for adequate security safeguards to curb the circulation of counterfeit drugs by proposing a blockchain model designed specifically for the pharmaceutical industries. In general, the idea of …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 12, Issue 1, 2025 · pp. 33–46 Read article
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Use of AI Tools to Create New Drugs
Abstract: The emergence of artificial intelligence in pharmaceutical research [in drug discovery] is a revolution in pharmaceutical research, often combining computational methods with traditional research methods to solve problems. This review article describes various applications of artificial intelligence at various stages of drug development and highlights significant advances and approaches. He explores the critical role of intelligence in drug design, polypharmacology, drug synthesis, drug repurposing, and prediction of drug properties, such …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 2, 2024 · pp. 22–49 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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Quantum Mechanics: Revolutionizing Pharmaceutical Sciences
Abstract: Quantum physics and pharmacy have generally been regarded as distinct areas—one investigates the microlevel behavior of non-living matter while the other concentrates on intricate biological systems. Nevertheless, progress in life sciences has increasingly depended on molecular-level insights, whereas quantum physics has advanced beyond basic principles to impact real-world uses. This intersection provides new opportunities for, pharmacy. Quantum entanglement, which allows for instantaneous relationships between particles, can be utilized for secure …
Published in Research & Reviews: A Journal of Drug Formulation, Development and Production · Vol. 12, Issue 1, 2025 · pp. 72–77 Read article
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Magnetic and Radioactive Nanoparticles for Improved Theranostics and AI Assisted Radiation Therapy
Abstract: Nanoparticles based therapeutic and theranostics technique is becoming an active area of research in nanomedicine. The sensitivity, biocompatibility, and stability of magnetic and radioactive nanoparticles determine their functionality. This research highlights the impacts of magnetic and radioactive nanoparticles on therapeutic techniques namely, cell therapy, gene therapy, and tissue regeneration. Then, it is intended to brief a principal role of these therapeutic techniques to envisage theranostics medicine and radiation therapy using …
Published in International Journal of Advance in Molecular Engineering · Vol. 3, Issue 2, 2025 · pp. 10–21 Read article
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Computational Identification of Antigenic Proteins and Epitopes in Hantavirus sp. for Drug Repurposing
Abstract: Hantavirus is an emerging virus that spreads from animals to humans and can cause serious illnesses like hantavirus pulmonary syndrome (HPS) and hemorrhagic fever with renal syndrome (HFRS). there are no FDA-approved treatments available for these diseases. This study explores in-silico drug repurposing as a strategy to identify potential therapeutic candidates. The physicochemical, secondary structure, antigenicity, and post-translational modification analysis of hantavirus proteins – specifically the glycoprotein precursor, N protein, …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 20–26 Read article
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Recent Developments in Structural Genomics: Uncovering Cellular Functions
Abstract: Structural genomics has become a groundbreaking field for understanding cellular functions by revealing the three-dimensional structures of proteins and other biomolecules. This field combines advanced methods like X-ray crystallography, nuclear magnetic resonance spectroscopy, cryo-electron microscopy, and computational modeling to explore the molecular structure and behavior of cellular components. Recent advances have significantly accelerated the pace of structure determination, bolstered by high-throughput methods and artificial intelligence tools like AlphaFold. These developments …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 2, Issue 2, 2024 · pp. 30–35 Read article
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Nano‑Enabled CT for Cancer Imaging: From Molecular Targeting to Image‑Guided Therapy
Abstract: Nano‑enabled computed tomography (CT) exploits high‑atomic‑number (high‑Z) nanomaterials engineered with targeting ligands and therapeutic payloads to enhance contrast, enable molecular imaging, and support image‑guided interventions in oncology. Tumor‑specific nanoprobes such as RGD‑modified gold nanorods, polymer‑coated bismuth nanoparticles, and peptide, antibody, or aptamer‑functionalized platforms can intensify tumor conspicuity, allow early lesion detection and staging, and provide real‑time treatment monitoring. Integration of CT visibility with photothermal, photodynamic, chemo‑, radio‑, and immunotherapeutic functions …
Published in Nano Trends – A Journal of Nano Technology & Its Applications · Vol. 28, Issue 1, 2025 · pp. 40–49 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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In Silico Drug Design for Mycobacterium tuberculosis and Development of Host–Pathogen Interaction Network and Molecular Docking Procedures
Abstract: Objective: A leading cause of illness is the contagious disease tuberculosis (TB), this infection with Mycobacterium tuberculosis complex (MTBC) particularly M. tuberculosis and M. africanum, is what causes tuberculosis. Diverse receptor proteins (mycobacterial proteins) with various 3D structures and functions were evaluated to access the multi-domain antimycobacterial action of ligands. The specific receptor proteins PDB ID: 3PTY, PDB ID: 4OW8, PDB ID: 5KWA, and PDB ID: 3ZXR, were opted for …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 1–19 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 Read article
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Big Data in Chemistry: Problems and Answers
Abstract: The rapid growth of experimental and computational chemistry data, researchers now have access to vast datasets, presenting both significant opportunities and challenges. This paper explores the primary challenges associated with managing, processing, and utilizing big data in chemistry, including data heterogeneity, integration across various scales and systems, lack of standardized formats, and the need for advanced tools for data analysis. Additionally, the paper discusses the ethical concerns of data ownership, …
Published in International Journal of Cheminformatics · Vol. 2, Issue 1, 2024 · pp. 9–14 Read article
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Silicon Symphony: The Science of Semiconductors Circuits
Abstract: Modern electronics are built on the foundation of semiconductor circuits, which precisely and efficiently control the flow of electrical impulses. This article takes a look at the underlying physics of semiconductor materials and how their unique electrical properties allow the design and functioning of diodes, transistors and integrated circuits. This study links microscopic scientific principles to the behaviour of real circuits. It considers essential concepts such as charge carriers, doping …
Published in International Journal of Solid State Innovations & Research · Vol. 4, Issue 1, 2026 Read article
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Cloud Enabled Machine Learning Framework for Medicine System
Abstract: The Medicine Generic App is a cutting-edge mobile application designed to empower users with information about generic medications. Given the rising expenses of healthcare and prescription medications, this app acts as a useful resource for consumers to make informed decisions regarding their medication options. The Medicine Generic App aims to promote generic drug usage, reduce healthcare costs, and improve medication management for users. By providing detailed information and price transparency, …
Published in International Journal of Mobile Computing Technology · Vol. 3, Issue 1, 2025 · pp. 1–6 Read article
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Recent Applications and Influences of Artificial Intelligence (AI) In Chemical and Allied Sciences
Abstract: Artificial Intelligence (AI), the future tool of mankind that can revolutionise scientific research by making it faster, add more efficiently and accurately. During the pandemic situation, the scientific community was parted into two distinct groups, the computation-dependent community could easily continue their research work from their resident, while the works of the other group of researchers with lab-oriented research stopped entirely. In this connection use of AI becomes important and …
Published in International Journal of Cheminformatics · Vol. 1, Issue 2, 2023 · pp. 22–48 Read article