Chawla P.A., Singh D., Dua K., Dhanasekaran M., Chawla V. Computational Drug Delivery: Molecular Simulation for Pharmaceutical Formulation

De Gruyter, 2024. — 449 p.The book bridges the gap between pharmaceutics and molecular modeling at the micro, meso, and macro scale. It covers Lipinski's rule of five, nanoparticulate drug delivery, computational prediction of drug solubility and ability to cross the blood-brain barrier, computer-based simulation of pharmacokinetic parameters, virtual screening of mucoadhesive polymers, QSPR modeling, designing of 2D nanomaterials and role of principal component analysis.Introduction to computer simulations in drug delivery: current strategies and prospects.
The role of multiscale approaches for the rational design of nanoparticulate drug delivery system: recent advances.
The utilization of descriptors in convoluted Lipinski’s rule of five.
Computer-aided pharmacokinetic functions for extravascular route for oral drug delivery system.
Computational approaches to the prediction of the blood-brain distribution and design of targeted drugs.
Computational methods in the pragmatic development of nanoemulsions, polymeric micelles, and dendrimers for drug delivery.
Virtual screening of mucoadhesive polymers for the development of efficient drug delivery system: current approaches.
QbD and artificial intelligence in nanoparticulate drug delivery systems: recent advances.
Nanotoxicity prediction in nanotechnology-driven drugs using QSPR modeling.
Molecular simulation strategies for designing 2D nanomaterials for drug delivery applications.
Applications and molecular simulation strategies for excipient–excipient compatibility.
Application of simulation system for selection of nanocarrier for biopharmaceutical challenging pharmaceuticals.
Applications and challenges in molecular dynamic simulations in polymeric nanoparticle drug delivery systems.
Role of principal component analysis in drug formulation and delivery.
Computational approaches for predicting drug solubility and permeability in pharmaceutical formulation.
Molecular simulations and process modeling of tableting technology: recent advances and future insights.
Molecular simulation-based technology for antibody-drug conjugates for tumor targeting: current scenario and future insights.