Journal of chemical information and modeling
May 12, 2025
Machine learning interatomic potentials (MLIPs) have emerged as powerful tools for investigating atomistic systems with high accuracy and a relatively low computational cost. However, a common and unaddressed challenge with many current neural networ...
Journal of chemical information and modeling
May 12, 2025
Retroviruses such as HIV cause significant diseases in humans and other organisms, making the discovery of antiretroviral (ARV) drugs a critical priority. While databases like ChEMBL contain valuable information, their complexity poses challenges. Th...
Journal of chemical information and modeling
May 12, 2025
The rapid expansion of readily accessible compounds over the past six years has transformed molecular docking, improving hit rates and affinities. While many millions of molecules may score well in a docking campaign, the results are rarely fully sha...
Journal of chemical information and modeling
May 12, 2025
It has been proven that the microbiome in human bodies can promote or inhibit the treatment effects of the drugs by affecting their toxicities and activities. Therefore, identifying drug-related microbes helps in understanding how drugs exert their f...
Journal of chemical information and modeling
May 12, 2025
PIWI-interacting RNAs (piRNAs) are a class of small, non-coding RNAs predominantly expressed in the germ cells of animals and play a crucial role in maintaining genomic integrity, mediating transposon suppression, and ensuring gene stability. Beyond ...
Journal of chemical information and modeling
May 12, 2025
Utilizing large Language models (LLMs) for handling scientific information comes with risk of the outputs not matching expectations, commonly called hallucinations. To fully utilize LLMs in research requires improving their accuracy, avoiding halluci...
Journal of chemical information and modeling
May 12, 2025
Porphyrins are involved in numerous and very different chemical and biological processes, due to the sensitivity of their application-relevant properties to subtle structural changes. Applying modern machine learning methodology is very appealing for...
Infertility is a significant challenge faced by many families worldwide, with recurrent pregnancy loss (RPL) being a prevalent cause of infertility among women. This condition causes immense emotional and physical distress for affected individuals an...
Rapid and accurate detection of glutathione in its reduced (GSH) and oxidized (GSSG) forms is essential for monitoring oxidative stress in biological systems. Oxidative stress is a key indicator of various diseases, and glutathione plays a vital role...
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