COMPUTER SIMULATIONS IN PHARMACOKINETICS AND PHARMACODYNAMICS
Synopsis
Computer simulations have become indispensable in pharmacokinetics (PK) and pharmacodynamics (PD), offering a predictive and mechanistic understanding of drug behavior in the human body. These simulations integrate physiological, biochemical, and molecular data to model drug absorption, distribution, metabolism, excretion (ADME), and pharmacological effects—streamlining drug development and personalized therapy.
???? Key Components:- Pharmacokinetic Modeling: Simulates ADME processes using compartmental and physiologically based pharmacokinetic (PBPK) models to predict drug concentration-time profiles.
- Pharmacodynamic Modeling: Captures drug-receptor interactions and dose-response relationships using models like Emax, sigmoid Emax, and indirect response models.
- Simulation Tools: Software such as GastroPlus™, SimCYP™, NONMEM, and PK-Sim® enable virtual trials, dose optimization, and population variability analysis.
- Monte Carlo Simulations: Generate probabilistic outcomes for PK/PD parameters, aiding in risk assessment and robust dosing strategies.
- Whole Organism & Tissue-Level Modeling: Advanced simulations replicate drug behavior across organs and tissues, enhancing clinical trial design and safety profiling.
- Dose Optimization: Tailors regimens for efficacy and safety across diverse populations.
- Virtual Clinical Trials: Reduces cost and ethical concerns by simulating trial scenarios.
- Drug-Drug Interaction Prediction: Assesses potential interactions before clinical testing.
- Personalized Medicine: Incorporates genetic and physiological data for individualized therapy.
- Systems Biology Integration: Future models aim to simulate entire biological networks for holistic drug response prediction.
Computer simulations in PK/PD are reshaping pharmaceutical research by reducing reliance on animal testing, accelerating development timelines, and enhancing therapeutic precision. If you'd like, I can help you expand this into a full paper or add diagrams to visualize the modeling approaches.
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Pages
172-189
Published
July 16, 2025
Copyright (c) 2025 Dr. I. Somasundaram, Mr. Praveen Sekar, Ms. Rohini Armo, Dr Bhupen Kumar Baruah (Volume editor); MS. SNNEHAA BHOSLE, NEHA ARORA, MONU KUMAR (MK GROVER), DR. T. DEBORAH PARIPURANAM, DR. AVINASH JORIYA, SANOBER PARVEEN, MR. YOGESH MATTA, MS. DHANASHRI DEVENDRA BORAWAKE, DR. URMILA RAGHUVANSHI, AISHWARYA JHALA, DR. THENRAJA SHANKAR, DR. A JULLIYAN DILLEBAN, MR. GADGE SHUBHAM CHANDRAKANT, DR. LAKSHMI, DR. S. REGHA, DR. VELENTI CHAUHAN, DR. MOIDUL ISLAM JUDDER, DR. MONIKA RAKSE, V. GEETHA, DR. MUKESH KUMAR MEENA, MS. PRAKRITI DIWAN UPADHYAY, DR. RITESH KUMAR, MS. SHRADDHA DINGARE, MS. KHANAPURE PRITI PARMESHWAR, DR. A JULLIYAN DILLEBAN, MS. PRAKRITI DIWAN UPADHYAY, DR. RITESH KUMAR, DR. RESHU TIWARI, Dr VINAY SAGAR VERMA, DR. FARAH DEEBA, MR. SHOUVIK MONDAL, MR. OMPRAKASH B, DR. KAVITHA S PATIL, MAYANDIGARI GURUVAREDDY, DR. JAYASANKAR NARAYANAN (Chapter Author)
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This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
How to Cite
PARIPURANAM, D. T. D. ., JORIYA, D. A. ., PARVEEN, S. ., MATTA, M. Y. M., & BORAWAKE, M. D. D. (2025). COMPUTER SIMULATIONS IN PHARMACOKINETICS AND PHARMACODYNAMICS. In Dr. I. Somasundaram, M. B. K. . Baruah, M. P. . Sekar, & M. R. A. Armo (Eds.), COMPUTER AIDED DRUG DEVELOPMENT (pp. 172-189). Nexus Knowledge Publication (Imprint of AKT Multitask Consultancy). https://nknpub.com/1/catalog/book/8/chapter/23
