The field of computational protein engineering has been transformed by recent advancements in machine learning, artificial intelligence, and molecular modeling, enabling the design of proteins with unprecedented precision and functionality. Computati...
BACE1 has been regarded as an essential drug design target for treating Alzheimer's disease (AD). Multiple independent Gaussian accelerated molecular dynamics simulations (GaMD), deep learning (DL), and molecular mechanics general Born surface area (...
International journal of molecular sciences
39596300
The complexities inherent in drug development are multi-faceted and often hamper accuracy, speed and efficiency, thereby limiting success. This review explores how recent developments in machine learning (ML) are significantly impacting target-based ...
BACKGROUND: Tuberculosis is an infectious disease that has become endemic worldwide. The causative bacteria (Mtb) is targeted via several exciting drug targets. One newly discovered target is the Fatty Acyl-CoA synthase, which plays a significant ro...
Antimicrobial resistance (AMR) is a critical global health challenge, undermining the efficacy of antimicrobial drugs against microorganisms like bacteria, fungi and viruses. Multidrug resistance (MDR) arises when microorganisms become resistant to m...
Deep generative models are gaining attention in the field of de novo drug design. However, the rational design of ligand molecules for novel targets remains challenging, particularly in controlling the properties of the generated molecules. Here, ins...
BACKGROUND: Insect neuropeptide allatostatins (ASTs) play a vital role in regulating insect growth, development, and reproduction, making them potential candidates for new insect growth regulators (IGRs). However, the practical use of natural ASTs in...
International journal of biological macromolecules
39414203
Molecular design of small-molecule inhibitors targeting programmed cell death-1 (PD-1)/programmed cell death ligand-1 (PD-L1) pathway has been recognized as an active research area by the clinical success of cancer immunotherapy. In recent years, usi...
Selective inhibitors of sirtuin-2 (SIRT2) are increasingly recognized as potential therapeutics for cancer and neurodegenerative diseases. Derivatives of 5-((3-amidobenzyl)oxy)nicotinamides have been identified as some of the most potent and selectiv...
The applications of artificial intelligence (AI) in pharmaceutical sectors have advanced drug discovery and development methods. AI has been applied in virtual drug design, molecule synthesis, advanced research, various screening methods, and decisio...