In silico design of benzothiazole and phthalimide-derived hybrids as protoporphyrinogen IX oxidase inhibitors [0.03%]
作为原卟啉原IX氧化酶抑制剂的苯并噻唑和酞酰亚胺衍生物的计算机设计
A C de Faria,A P L de Mesquita,E F F da Cunha et al.
A C de Faria et al.
Protoporphyrinogen IX oxidase (PPO) inhibition is a critical strategy for weed control in crop production. This study employed a computational approach integrating QSAR modelling, docking studies, and molecular dynamics to investigate the i...
Identification, experimental validation, and computational evaluation of potential ALK inhibitors through hierarchical virtual screening [0.03%]
基于分层虚拟筛选的潜在ALK抑制剂的识别、实验验证和计算评估
Y K Zhang,J B Tong,M X Luo et al.
Y K Zhang et al.
Anaplastic Lymphoma Kinase (ALK) plays a pivotal oncogenic role in the onset and progression of malignancies such as non-small cell lung cancer, lymphoma, and neuroblastoma. ALK gene mutations or rearrangements significantly enhance tumour ...
Computational design of PARP-1 inhibitors: QSAR, molecular docking, virtual screening, ADMET, and molecular dynamics simulations for targeted drug development [0.03%]
基于PARP-1抑制剂的计算设计：QSAR、分子对接、虚拟筛选、ADMET及分子动力学模拟指导靶向药物开发
N Najafi,M H Fatemi
N Najafi
Poly (ADP-ribose) polymerase-1 (PARP-1) inhibitors have shown promise in treating various cancers with homologous recombination repair deficiencies, particularly in breast and ovarian cancers harbouring BRCA1/2 mutations. This study aimed t...
Read-across-driven binary classification for the developmental and reproductive toxicity of organic compounds tested according to the OECD test guidelines 421/422 [0.03%]
基于读穿越的二元分类法对根据OECD 421/422测试指南进行测试的有机化合物的发育和生殖毒性进行分类
M Chatterjee,S Pore,Z Szepesi et al.
M Chatterjee et al.
Developmental and reproductive toxicity (DART) refers to the adverse effects on sexual function, fertility, and the development of offspring resulting from exposure to toxic substances or chemicals, which may occur at various stages of the ...
Predicting acute toxicity of pesticides towards Daphnia magna with random forest algorithm [0.03%]
用随机森林算法预测农药对水蚤的急性毒性
S Xu
S Xu
A large number of pesticides are released into the environment, resulting in serious threat for aquatic organisms. In this work, 15 quantum chemical descriptors were used to develop a quantitative structure-activity/toxicity relationship (Q...
Modelling of intrinsic membrane permeability of drug molecules by explainable ML-based q-RASPR approach towards better pharmacokinetics and toxicokinetics properties [0.03%]
基于解释性ML的q-RASPR方法建模药物分子的固有膜通透性以获得更好的药代动力学和毒代动力学性质
I Dasgupta,H Barik,S Gayen
I Dasgupta
Drug discovery's success lies in potent inhibition against a target and optimum pharmacokinetic and toxicokinetic properties of drug molecules. Membrane permeability is a crucial factor in determining the absorption, distribution, metabolis...
Predictive modelling of peroxisome proliferator-activated receptor gamma (PPARγ) IC50 inhibition by emerging pollutants using light gradient boosting machine [0.03%]
轻度梯度增强机在新兴污染物对过氧化物酶增殖物激活受体gamma(PPARγ)的IC50抑制预测建模中的应用
A Awomuti,Z Yu,O Adesina et al.
A Awomuti et al.
Peroxisome proliferator-activated receptor gamma (PPARγ), a critical nuclear receptor, plays a pivotal role in regulating metabolic and inflammatory processes. However, various environmental contaminants can disrupt PPARγ function, leadin...
Identification of potential inhibitors of hypoxanthine-guanine phosphoribosyl transferase for cancer treatment by molecular docking, dynamics simulation and in vitro studies [0.03%]
潜在的次黄嘌呤-鸟苷磷酸核糖转移酶抑制剂的识别在体外实验，分子对接及动力学模拟中用于癌症治疗
O Afzal,A Altharawi,M A Alamri
O Afzal
Hypoxanthine guanine phosphoribosyltransferase 1 (HPRT1) is a mutational biomarker and a housekeeping human reporter gene that is predominantly employed to assess mutation frequencies associated with cancer development. In this study, our p...
Binding mechanism of inhibitors to DFG-in and DFG-out P38α deciphered using multiple independent Gaussian accelerated molecular dynamics simulations and deep learning [0.03%]
利用多个独立的高斯加速分子动力学模拟和深度学习破译抑制剂与DFG-in和DFG-out P38α结合机制
G Xu,W Zhang,J Du et al.
G Xu et al.
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 gen...
Molecular mechanism of interactions of SPIN1 with novel inhibitors through molecular docking and molecular dynamics simulations [0.03%]
分子对接和分子动力学模拟研究SPIN1与新型抑制剂相互作用的分子机制
S Wang,R Wang,J Yang et al.
S Wang et al.
Methyllysine reading protein Spindlin 1 (SPIN1) plays a crucial role in histone post-translational modifications and serves as an effective target for the treatment of various malignant tumours. Although several inhibitors targeting SPIN1 e...