Breakthroughs in AI and multi-omics for cancer drug discovery: A review
Cancer is one of the biggest medical challenges we face today. It is characterized by
abnormal, uncontrolled growth of cells that can spread to different parts of the body. Cancer …
abnormal, uncontrolled growth of cells that can spread to different parts of the body. Cancer …
Deciphering the lexicon of protein targets: a review on multifaceted drug discovery in the era of artificial intelligence
Understanding protein sequence and structure is essential for understanding protein–
protein interactions (PPIs), which are essential for many biological processes and diseases …
protein interactions (PPIs), which are essential for many biological processes and diseases …
MD–ligand–receptor: a high-performance computing tool for characterizing ligand–receptor binding interactions in molecular dynamics trajectories
Molecular dynamics simulation is a widely employed computational technique for studying
the dynamic behavior of molecular systems over time. By simulating macromolecular …
the dynamic behavior of molecular systems over time. By simulating macromolecular …
Identification of lead inhibitors for 3CLpro of SARS-CoV-2 target using machine learning based virtual screening, ADMET analysis, molecular docking and molecular …
The SARS-CoV-2 3CLpro is a critical target for COVID-19 therapeutics due to its role in viral
replication. We employed a screening pipeline to identify novel inhibitors by combining …
replication. We employed a screening pipeline to identify novel inhibitors by combining …
[PDF][PDF] Role of CSF1R 550th-tryptophan in kusunokinin and CSF1R inhibitor binding and ligand-induced structural effect
CCN Ayudhya, P Graidist, V Tipmanee - Scientific Reports, 2024 - d-nb.info
Binding affinity is an important factor in drug design to improve drug‑target selectivity and
specificity. In this study, in silico techniques based on molecular docking followed by …
specificity. In this study, in silico techniques based on molecular docking followed by …
Mechanism of action of the Banxia–Xiakucao herb pair in sleep deprivation: New comprehensive evidence from network pharmacology, transcriptomics and molecular …
ZY Zhang, LY You, YF Liu, SJ Zhang, YP Ruan… - Journal of …, 2024 - Elsevier
Ethnopharmacological relevance Chinese herb pairs are the most basic and compressed
examples of Chinese herbal combinations and can be used to effectively explain the …
examples of Chinese herbal combinations and can be used to effectively explain the …
Natural products in precision oncology: Plant-based small molecule inhibitors of protein kinases for cancer chemoprevention
HJ Thompson, T Lutsiv - Nutrients, 2023 - mdpi.com
Striking progress is being made in cancer treatment by using small molecule inhibitors of
specific protein kinases that are products of genes recognized as drivers for a specific type …
specific protein kinases that are products of genes recognized as drivers for a specific type …
Multiobjective Molecular Optimization for Opioid Use Disorder Treatment Using Generative Network Complex
Opioid use disorder (OUD) has emerged as a significant global public health issue,
necessitating the discovery of new medications. In this study, we propose a deep generative …
necessitating the discovery of new medications. In this study, we propose a deep generative …
Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics …
SH Mirmajidi, C Irajie, A Savardashtaki… - Journal of Molecular …, 2023 - Springer
Abstract Background The bacterium Bacillus coagulans has attracted interest because of its
ability to produce spores and advantageous probiotic traits, such as facilitating food …
ability to produce spores and advantageous probiotic traits, such as facilitating food …
Role of CSF1R 550th-tryptophan in kusunokinin and CSF1R inhibitor binding and ligand-induced structural effect
C Chompunud Na Ayudhya, P Graidist, V Tipmanee - Scientific Reports, 2024 - nature.com
Binding affinity is an important factor in drug design to improve drug-target selectivity and
specificity. In this study, in silico techniques based on molecular docking followed by …
specificity. In this study, in silico techniques based on molecular docking followed by …