Advances in pharmacology (San Diego, Calif.)
40175048
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 ...
Advances in pharmacology (San Diego, Calif.)
40175042
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...
Advances in pharmacology (San Diego, Calif.)
40175037
The lengthy and costly drug discovery process is transformed by deep learning, a subfield of artificial intelligence. Deep learning technologies expedite the procedure, increasing treatment success rates and speeding life-saving procedures. Deep lear...
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...
Chemical graphs are mathematical representations of molecular structures, where atoms are represented as vertices, while chemical bonds are depicted as edges of a graph. The chemical graphs are widely used in cheminformatics to analyze molecular prop...
Journal of molecular graphics & modelling
40120380
Molecular representation learning facilitates multiple downstream tasks such as molecular property prediction (MPP) and drug design. Recent studies have shown great promise in applying self-supervised learning (SSL) to cope with the data scarcity in ...
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...
Journal of chemical information and modeling
40175286
Kinases are critical regulators in numerous cellular processes, and their dysregulation is linked to various diseases, including cancer. Thus, protein kinases have emerged as major drug targets at present, with approximately a quarter to a third of g...
Journal of chemical information and modeling
40167386
Allosteric compounds offer an alternative mode of inhibition to orthosteric compounds with opportunities for selectivity and noncompetition. Structure-based drug design (SBDD) of allosteric compounds introduces complications compared to their orthost...