Historical Developments on Computer Applications in Pharmaceutics

Nainwal, Nidhi; Bahuguna, Richa; Banerjee, Surojit; Saharan, Vikas Anand

doi:10.1007/978-981-16-5180-9_2

Cited by 3 publications

(3 citation statements)

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“…Computational pharmaceutics has evolved significantly over time. Initially, pharmaceutical research heavily relied on mathematical and statistical calculations (Nainwal et al, 2022). The field progressed from quantitative structure-activity relationship (QSAR) studies to computer-aided drug design (CADD), leading to rational drug design (Abd-Algaleel et al, 2021).…”

Section: A Definition and Evolution Of Computational Pharmaceuticsmentioning

confidence: 99%

“…The field of computational pharmaceutics has evolved significantly over the years. Initially, computations in pharmaceutical formulations involved correlating variables with responses and regression analysis, leading to the development of specialized software packages for pharmacokinetics and drug discovery (Abd-Algaleel et al, 2021;Nainwal et al, 2022). Subsequently, computational chemistry applications became integral in drug discovery workflows, supporting various stages of drug development such as process chemistry, analytical research, and solid form design (Abramov et al, 2022).…”

Section: A Definition and Evolution Of Computational Pharmaceuticsmentioning

confidence: 99%

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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: A Definition and Evolution Of Computational Pharmaceuticsmentioning

confidence: 99%

Section: A Definition and Evolution Of Computational 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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“…In-silico models found their way as successful tools for determining drugs' aqueous solubilities. These factors include molecular size, molecular shape, and hydrogen bonding capacities [74].…”

Section: Role Of Artificial Intelligence In Preformulation Studiesmentioning

confidence: 99%

Preformulation Studies: A Versatile Tool in Formulation Design

Ahirwar¹,

Shukla²

2023

Drug Formulation Design

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The physicochemical properties of pharmacological molecules have a tremendous effect on safety and efficacy. Poor physicochemical properties can often make it hard to set up a reliable structure-activity relationship (SAR) with no prominent efficacy in preclinical and clinical models. This can lead to more variability in capability and higher drug development costs in the entire development process, and in the worst case, even to stop the clinical trials in the later period. Understanding the basic physicochemical properties makes it possible to separate and untangle investigational observations hence poor molecular properties can be changed or fixed during the design phase. This makes it more likely that the molecule will make it through the long and difficult development process. The decline in innovator pharmacotherapeutics number registrations decline each year and the industry is under even more pressure than in the past to speed up the drug development process. This reduces the length of time required for development and introduces innovative pharmaceutical products. To do this, it is imperative to proceed with an organised approach and act appropriately the first time. The current chapter aims to focus on the important physicochemical properties of the selected molecule, along with how those properties are evaluated and implicated in both discovery enablement and final dosage form development.

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