SAR and QSAR in environmental research
Mar 20, 2025
P38α has been identified as a key target for drug design to treat a wide range of diseases. In this study, multiple independent Gaussian accelerated molecular dynamics (GaMD) simulations, deep learning (DL), and the molecular mechanics generalized Bo...
Bioinspired materials based on self-assembling peptides are promising for tackling various challenges in biomedical engineering. While contemporary data-driven approaches have led to the discovery of self-assembling peptides with various structures a...
Computational drug design is a rapidly evolving field, especially the latest breakthroughs in generative artificial intelligence (GenAI) to create new compounds. However, the potential of GenAI to address the challenges in designing central nervous s...
Antimicrobial peptides (AMPs) are attractive candidates to combat antibiotic resistance for their capability to target biomembranes and restrict a wide range of pathogens. It is a daunting challenge to discover novel AMPs due to their sparse distribu...
Advances in pharmacology (San Diego, Calif.)
Mar 3, 2025
A crucial part of biomedical research is drug discovery, which aims to find and create innovative medical treatments for a range of illnesses. However, there are intrinsic obstacles to the traditional approach of discovering novel medications, includ...
INTRODUCTION: Pesticides play a pivotal role in ensuring food security, and the development of green pesticides is an inevitable trend in global agricultural progress. Although deep learning-based generative models have revolutionized de novo drug de...
The increase in antimicrobial resistance presents a major challenge in treating bacterial infections, underscoring the need for innovative drug discovery approaches and novel inhibitors. Bacterial RNA polymerase (RNAP) has emerged as a crucial target...
Advances in pharmacology (San Diego, Calif.)
Feb 16, 2025
Artificial Intelligence (AI) has revolutionized drug discovery by enhancing data collection, integration, and predictive modeling across various critical stages. It aggregates vast biological and chemical data, including genomic information, protein ...
BACKGROUND: Due to the recent revolution of artificial intelligence (AI), AI-enabled large language models (LLMs) have flourished and started to be applied in various sectors of science and medicine. Drug discovery and development are time-consuming,...
Peptides are able to bind to difficult disease targets with high potency and specificity, providing great opportunities to meet unmet medical requirements. Nevertheless, the unique features of peptides, such as their small size, high structural flexi...
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