Structure-based virtual screening

Chauhan, Shweta Singh; Jamal, Tauseef; Singh, Anurag; Sehrawat, A.; Parthasarathi, Ramakrishnan

doi:10.1016/b978-0-443-18638-7.00016-5

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Overview Of Computational Approaches In Pharmaceutics1

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2024

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Cited by 2 publications

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“…Computational approaches play a crucial role in addressing challenges in pharmaceutical science by aiding in drug repurposing, lead identification, drug metabolism prediction, and ligand discovery (Adhikary & Basak, 2020;Ashfaq et al, 2022;Chauhan et al, 2023;Sadybekov & Katritch, 2023). These approaches involve techniques such as structure-based virtual screening, molecular docking, molecular dynamics simulations, and bioinformatics tools to expedite drug development processes, minimize costs, and enhance efficacy and safety assessments.…”

Section: Overview Of Computational Approaches In Pharmaceuticsmentioning

confidence: 99%

Computational Pharmaceutics: A Comprehensive Review of Past Achievements, Present Applications, and Future Challenges

Chaudhari,

Puri

et al. 2024

Preprint

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This paper explores the transformative impact of computational pharmaceutics, integrating AI, multi-scale modeling, quantum computing, AI-driven drug discovery, and blockchain frameworks. Molecular dynamics simulations provide insights into atomic behaviors crucial for drug design. Quantum computing reduces computational costs for simulating protein-drug interactions. AI and Graph Neural Networks accelerate drug discovery and personalized medicine. Blockchain frameworks facilitate secure pharmacogenetic data sharing. These advancements revolutionize drug development, offering unprecedented efficiency, innovation, and personalized treatments.

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Section: Overview Of Computational Approaches In Pharmaceuticsmentioning

confidence: 99%