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47 articles for “Computational drug design”
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Emerging Digital Trends in Virology Software: Optimizing Viral Discovery, Surveillance,and Patient Management.
Abstract: Virology and antiviral therapeutics are being reshaped by rapid advances in computational tools, automation platforms, and virus-focused digital health applications. Software systems now span the entire virology value chain, from in silico viral target identification and antigen design, to AI-supported clinical trial management for vaccines and antivirals, to post-marketing pharmacovigilance and patient-facing mobile tools. This review examines current and emerging software trends relevant to virus studies, emphasizing applications in viral …
Published in International Journal of Virus Studies · Vol. 3, Issue 1, 2026 · pp. 29–38 Read article
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Valeton Phytoconstituents from Curcuma Phaeocaulis as Prion Protein Mutant V210I Inhibitors: A Computational Docking and Virtual Screening Study
Abstract: Objective: Creutzfeldt-Jakob disease (CJD), a neurological disorder that is sporadic, fatal, communicable, and worsens rapidly, is caused by abnormal folding of prion proteins. Identifying and assessing the potential of phytocompounds from the Curcuma phaeocaulis Valeton plant as a new therapeutic candidate aimed at the treatment of CJD is the objective of this research article. Methods: In this experiment, we assessed outcomes following an in-silico assessment to design a new oral …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 1, Issue 2, 2023 · pp. 1–16 Read article
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Advancements in Molecular Engineering: Innovations at the Nexus of Chemistry and Technology
Abstract: Molecular engineering, a frontier of chemistry, merges precision and innovation to design and assemble molecular structures with unprecedented control. This abstract explores recent advances, highlighting key breakthroughs and their transformative impacts. Starting with its roots in chemical synthesis and materials science, it traces the evolution towards rational design driven by computational tools and advanced characterization techniques, enabling tailored molecular architectures. A focal point is programmable molecules, where DNA nanotechnology principles …
Published in International Journal of Advance in Molecular Engineering · Vol. 1, Issue 2, 2023 · pp. 37–43 Read article
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Consumer Awareness and Adoption Barriers of E-Pharmacy Services in Delhi/NCR: A Mixed-Methods Investigation
Abstract: Background: The rapid digitization of India's pharmaceutical market has positioned e-pharmacies as a transformative force; yet, consumer adoption remains significantly low despite growing awareness. Objectives: This study investigates consumer awareness levels, purchasing behaviors, trust perceptions, and adoption barriers regarding e-pharmacy services among urban Indian consumers. Methods: A sequential explanatory mixed-methods design was employed. Quantitative data were gathered via a structured questionnaire administered to 65 respondents in Delhi. Qualitative insights were …
Published in Research and Reviews: A Journal of Pharmacology · Vol. 16, Issue 2, 2026 Read article
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Pharmacy Teachers' Contribution to Preserving Education's Integrity and Quality in the AI Era
Abstract: Artificial Intelligence through its modern approach supports the development of pharmacy education through customized methods and automatic evaluation systems and computerized training exercises. Students benefit from AI tools which include intelligent tutoring systems together with virtual assistants and simulation platforms because these tools improve their knowledge of pharmacology and drug formulation as well as clinical practice. The transition to AI-controlled education creates new academic integrity issues and ethical problems and …
Published in Research and Reviews: A Journal of Pharmacology · Vol. 15, Issue 3, 2025 · pp. 20–42 Read article
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Advancements in Machine Learning: A Comprehensive Review of Algorithms, Applications, and Future Directions
Abstract: Gaining knowledge of Machine learning (ML)-guided format algorithms leverage predictive models to generate novel devices with optimized properties across several domains, which include drug discovery, fabric synthesis, and biomolecular engineering. Selecting an effective format set of policies consists of identifying appropriate hyperparameters, predictive models, and generative mechanisms to maximize format fulfilment. This study introduces an established method for set of policies requirements, ensuring that generated designs meet predefined fulfilment criteria, …
Published in Recent Trends in Programming languages · Vol. 12, Issue 2, 2025 · pp. 17–33 Read article
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Neuro-Symbolic Agentic AI for Autonomous Scientific Discovery: Integrating Deep Reinforcement Learning, Quantum Simulation, and XAI-Audited LLM Hypothesis Generation in Drug Target Identification
Abstract: The exponential growth of multi-omics data and the increasing complexity of disease-associated protein interactomes have rendered conventional drug target identification pipelines computationally and epistemologically inadequate. This paper presents the Neuro-Symbolic Agentic AI for Scientific Discovery (NS-AASD) framework, a unified architecture that cohesively integrates deep reinforcement learning (DRL) exploration strategies, variational quantum simulation (VQS) of protein conformational dynamics, and XAI-audited large language model (LLM) hypothesis generation within an autonomous scientific discovery …
Published in Research and Reviews : Journal of Computational Biology · Vol. 15, Issue 2, 2026 Read article