PLAIG: Protein-Ligand Binding Affinity Prediction Using a Novel Interaction-Based Graph Neural Network Framework [0.03%]
基于新型相互作用图神经网络框架的蛋白质-配体结合亲和力预测模型
Madhav V Samudrala,Somanath Dandibhotla,Arjun Kaneriya et al.
Madhav V Samudrala et al.
Rapid prediction of protein-ligand binding affinity is important in the drug discovery process. The advent of machine learning methods has increased the speed of these predictions. Previous machine learning models based on structural, seque...
Alexander J Hughes,Julie A Talbert,Steven D Townsend
Alexander J Hughes
Substance use disorder (SUD) is a mental condition that affects a person's brain and behavior, leading to a lack of control with alcohol, drug, and medication use. The lack of efficacious and novel treatments for SUD is a growing concern. A...
Unraveling the GM1 Specificity of Galectin‑1 Binding to Lipid Membranes [0.03%]
galectin‑1与脂质膜结合的GM1特异性的研究解锁
Federica Scollo,Waldemar Kulig,Gabriele Nicita et al.
Federica Scollo et al.
Galectin-1 (Gal-1) is a galactose-binding protein involved in various cellular functions. Gal-1's activity has been suggested to be connected to two molecular concepts, which are, however, lacking experimental proof: a) enhanced binding aff...
Karim Almahayni,Jana Bachir Salvador,Dijo Moonnukandathil Jospeh et al.
Karim Almahayni et al.
The intersection of physics and medicine has long been a fertile ground for innovation, with advances in one field driving breakthroughs in the other. In recent years, the emergence of modern biophysical techniques has provided a toolbox fo...
Graphene Oxide in Bone Regenerative Engineering: Current Challenges and Future Perspectives [0.03%]
用于骨组织修复与再生的氧化石墨烯及其衍生物：现状、机遇与挑战
Fatemeh S Hosseini,Ho-Man Kan,Taraje Whitfield et al.
Fatemeh S Hosseini et al.
Owing to its exceptional physicochemical and biological properties, graphene oxide (GO), the oxidized form of graphene, has attracted considerable interest in bone regenerative engineering. The oxygen-functional groups on the backbone of GO...
RNA G‑Quadruplex Reprogramming with Guanine-Rich Antisense Oligonucleotides Inhibits Monoamine Oxidase B's Translation [0.03%]
富含鸟嘌呤的反义寡核苷酸介导的RNA G-四链体重构抑制单胺氧化酶B翻译
Marc-Antoine Turcotte,Jean-Pierre Perreault
Marc-Antoine Turcotte
The human transcriptome contains secondary RNA structures like RNA G-quadruplexes (rG4s) which regulate biological processes such as translation by ribosome stalling. Canonical rG4s, which are stabilized by both Hoogsteen hydrogen bonds and...
Problematic Attributions of Entropic and Hydrophobic Effects in Drug Interactions [0.03%]
药物相互作用中熵和疏水效应归属的问题分析
Hans-Jörg Schneider
Hans-Jörg Schneider
The ΔG affinity of drugs with biopolymers and the underling noncovalent interactions play an essential role in drug discovery. Supramolecular complexes can be designed for the identification and quantification of specific interactions, inc...
Augmentation of Antimicrobial Activity of Spiniferin by Introducing an Arginine Residue Toward Its Amino Terminus: A Possible Role of Cation-π Interaction [0.03%]
在Spiniferin氨基末端引入精氨酸残基增强其抗菌活性：阳离子-π作用的可能角色
Jyotshana Saroj,Rahul Dev Verma,Sariyah Akhtar et al.
Jyotshana Saroj et al.
Spiniferin is a 13-mer scorpion-origin antimicrobial peptide having poor antimicrobial activity. To augment Spiniferin's antimicrobial activity, we enhanced its net positive charge by replacing a glutamic acid residue with an arginine resid...
Unlocking the Potential of Brazilian Plant Terpenes to Combat Antimicrobial Resistance [0.03%]
巴西植物单萜类化合物对抗微生物耐药性的潜力探究
Danae K R Bardaji,Nagela B S Silva,Renata R Miranda et al.
Danae K R Bardaji et al.
The group of bacteria known as ESKAPE: Enterococcus faecium, Staphylococcus aureus, Klebsiella pneumoniae, Acinetobacter baumannii, Pseudomonas aeruginosa, and Enterobacter spp. are well recognized for their high virulence and pathogenicity...
Discovery of Noncanonical Iron and 2-Oxoglutarate Dependent Enzymes Involved in C-C and C-N Bond Formation in Biosynthetic Pathways [0.03%]
参与生物合成途径中C-C和C-N键形成的非经典铁和α-酮戊二酸依赖性酶的发现
Yaoyao Shen,Anyi Sun,Yisong Guo et al.
Yaoyao Shen et al.
Iron and 2-oxoglutarate dependent (Fe/2OG) enzymes utilize an FeIV=O species to catalyze the functionalization of otherwise chemically inert C-H bonds. In addition to the more familiar canonical reactions of hydroxylation and chlorination, ...