[HTML][HTML] Simulation-based approaches for drug delivery systems: Navigating advancements, opportunities, and challenges
I Salahshoori, M Golriz, MAL Nobre, S Mahdavi… - Journal of Molecular …, 2024 - Elsevier
Efficient drug delivery systems (DDSs) play a pivotal role in ensuring pharmaceuticals'
targeted and effective administration. However, the intricate interplay between drug …
targeted and effective administration. However, the intricate interplay between drug …
Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries
The global spread of COVID-19 has raised the importance of pharmaceutical drug
development as intractable and hot research. Develo** new drug molecules to overcome …
development as intractable and hot research. Develo** new drug molecules to overcome …
Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning
For 35 years, ab initio molecular dynamics (AIMD) has been the method of choice for
modeling complex atomistic phenomena from first principles. However, most AIMD …
modeling complex atomistic phenomena from first principles. However, most AIMD …
Drug–target affinity prediction using graph neural network and contact maps
Computer-aided drug design uses high-performance computers to simulate the tasks in drug
design, which is a promising research area. Drug–target affinity (DTA) prediction is the most …
design, which is a promising research area. Drug–target affinity (DTA) prediction is the most …
Atomistica. online–web application for generating input files for ORCA molecular modelling package made with the Anvil platform
We present the atomistica. online, a web application for generating input files for the ORCA
molecular modelling package. atomistica. online is entirely made with the Anvil platform …
molecular modelling package. atomistica. online is entirely made with the Anvil platform …
Computational drug discovery and repurposing for the treatment of COVID-19: A systematic review
Background Since the beginning of the novel coronavirus (SARS-CoV-2) disease outbreak,
there has been an increasing interest in finding a potential therapeutic agent for the disease …
there has been an increasing interest in finding a potential therapeutic agent for the disease …
Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace
The interplay between life sciences and advancing technology drives a continuous cycle of
chemical data growth; these data are most often stored in open or partially open databases …
chemical data growth; these data are most often stored in open or partially open databases …
How can machine learning and multiscale modeling benefit ocular drug development?
The eyes possess sophisticated physiological structures, diverse disease targets, limited
drug delivery space, distinctive barriers, and complicated biomechanical processes …
drug delivery space, distinctive barriers, and complicated biomechanical processes …
[HTML][HTML] Advancements in molecular simulation for understanding pharmaceutical pollutant Adsorption: A State-of-the-Art review
I Salahshoori, S Mahdavi, Z Moradi, M Otadi… - Journal of Molecular …, 2024 - Elsevier
The contamination of natural water resources by pharmaceutical pollutants has become a
significant environmental concern. Traditional experimental approaches for understanding …
significant environmental concern. Traditional experimental approaches for understanding …
Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation …
In the present study, a quantitative relationship between the biological inhibitory activity of
alpha-amylase and molecular structures of novel benzimidazole derivatives is analyzed in …
alpha-amylase and molecular structures of novel benzimidazole derivatives is analyzed in …