IEEE journal of biomedical and health informatics
Mar 6, 2025
Identification of drug-target interactions (DTIs) plays a crucial role in drug discovery. Compared to traditional experimental methods, computer-based methods for predicting DTIs can significantly reduce the time and financial burdens of drug develop...
IEEE journal of biomedical and health informatics
Mar 6, 2025
Cancer is a multifaceted disease that results from co-mutations of multi biological molecules. A promising strategy for cancer therapy involves in exploiting the phenomenon of Synthetic Lethality (SL) by targeting the SL partner of cancer gene. Since...
Journal of chemical information and modeling
Mar 4, 2025
In the quest for accelerating de novo drug discovery, the development of efficient and accurate scoring functions represents a fundamental challenge. This study introduces iScore, a novel machine learning (ML)-based scoring function designed to predi...
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...
Interdisciplinary sciences, computational life sciences
Feb 28, 2025
The discovery and development of novel pharmaceutical agents is characterized by high costs, lengthy timelines, and significant safety concerns. Traditional drug discovery involves pharmacologists manually screening drug molecules against protein tar...
Scientific reports
Feb 28, 2025
Accurate molecular property prediction is crucial for drug discovery and computational chemistry, facilitating the identification of promising compounds and accelerating therapeutic development. Traditional machine learning falters with high-dimensio...
PLoS biology
Feb 28, 2025
With the explosive increase in genome sequence data, perhaps the major challenge in natural-product-based drug discovery is the identification of gene clusters most likely to specify new chemistry and bioactivities. We discuss the challenges and stat...
Journal of chemical information and modeling
Feb 27, 2025
Cytochrome P450 enzymes (CYP450s) play crucial roles in metabolizing many drugs, and thus, local chemical structure can profoundly influence drug efficacy and toxicity. Therefore, the accurate prediction of CYP450-mediated reaction sites can increase...
Methods (San Diego, Calif.)
Feb 26, 2025
It is a vital step to identify the enzyme turnover number (kcat) in synthetic biology and early-stage drug discovery. Recently, deep learning methods have achieved inspiring process to predict kcat with the development of multi-species enzyme-substra...
Journal of chemical information and modeling
Feb 26, 2025
Osteoporosis is a systemic microstructural degradation of bone tissue, often accompanied by fractures, pain, and other complications, resulting in a decline in patients' life quality. In response to the increased incidence of osteoporosis, related dr...