Tiwari Gaurav, Shukla Anuja, Singh Anju, Tiwari Ruchi
Department of Pharmaceutical Sciences, PSIT-Pranveer Singh Institute of Technology Pharmacy, Kalpi Road, Bhauti, Kanpur, 208020, Uttar Pradesh, India.
Department of Pharmacy, University Institute of Pharmacy, Chhatrapati Shahu Ji Maharaj University (Formerly Kanpur University), Kanpur, 208024, Uttar Pradesh, India.
Curr Comput Aided Drug Des. 2024;20(4):325-340. doi: 10.2174/1573409919666230228104901.
Computer-based modelling and simulation are developing as effective tools for supplementing biological data processing and interpretation. It helps to accelerate the creation of dosage forms at a lower cost and with the less human effort required to conduct the work. This paper aims to provide a comprehensive description of the different computer simulation models for various drugs along with their outcomes. The data used are taken from different sources, including review papers from Science Direct, Elsevier, NCBI, and Web of Science from 1995-2020. Keywords like - pharmacokinetic, pharmacodynamics, computer simulation, whole-cell model, and cell simulation, were used for the search process. The use of computer simulation helps speed up the creation of new dosage forms at a lower cost and less human effort required to complete the work. It is also widely used as a technique for researching the structure and dynamics of lipids and proteins found in membranes. It also facilitates both the diagnosis and prevention of illness. Conventional data analysis methods cannot assess and comprehend the huge amount, size, and complexity of data collected by in vitro, in vivo, and ex vivo experiments. As a result, numerous in silico computational e-resources, databases, and simulation software are employed to determine pharmacokinetic (PK) and pharmacodynamic (PD) parameters for illness management. These techniques aid in the provision of multiscale representations of biological processes, beginning with proteins and genes and progressing through cells, isolated tissues and organs, and the whole organism.
基于计算机的建模和模拟正在发展成为补充生物数据处理和解释的有效工具。它有助于以更低的成本、用更少的人力来加速剂型的研发。本文旨在全面描述针对各种药物的不同计算机模拟模型及其结果。所使用的数据来自不同来源，包括1995年至2020年期间来自Science Direct、Elsevier、NCBI和Web of Science的综述论文。在搜索过程中使用了诸如药代动力学、药效学、计算机模拟、全细胞模型和细胞模拟等关键词。计算机模拟的使用有助于以更低的成本、用更少的人力来加速新剂型的研发。它还被广泛用作研究膜中脂质和蛋白质结构与动力学的技术。它也有助于疾病的诊断和预防。传统的数据分析方法无法评估和理解通过体外、体内和离体实验收集的数据的巨大数量、规模和复杂性。因此，众多的计算机计算资源、数据库和模拟软件被用于确定疾病管理的药代动力学（PK）和药效学（PD）参数。这些技术有助于提供生物过程的多尺度表示，从蛋白质和基因开始，经过细胞、分离的组织和器官，直至整个生物体。
