Selective inhibition mechanism of three inhibitors to BRD4 uncovered by molecular docking and molecular dynamics simulations [0.03%]
分子对接和分子动力学模拟揭示三种BRD4抑制剂的选择性作用机制
W Chen,L Sang,R Wang et al.
W Chen et al.
Bromodomain-containing protein 4 (BRD4) plays an important role in gene transcription in a variety of diseases, including inflammation and cancer. However, the mechanism by which the BRD4 inhibitors bind selectively to its bromodomain 1 (BR...
Uncovering blood-brain barrier permeability: a comparative study of machine learning models using molecular fingerprints, and SHAP explainability [0.03%]
基于分子指纹的机器学习模型揭示血脑屏障通透性及其SHAP可解释性研究
E Raveendrakumar,B Gopichand,H Bhosale et al.
E Raveendrakumar et al.
This study illustrates the use of chemical fingerprints with machine learning for blood-brain barrier (BBB) permeability prediction. Employing the Blood Brain Barrier Database (B3DB) dataset for BBB permeability prediction, we extracted nin...
Computational insights into marine natural products as potential antidiabetic agents targeting the SIK2 protein kinase domain [0.03%]
计算研究海洋天然产物作为潜在的抗糖尿病药物作用于SIK2蛋白激酶区的见解
K Heyram,J Manikandan,D Prabhu et al.
K Heyram et al.
Diabetes mellitus (DM) affects over 77 million adults in India, with cases expected to reach 134 million by 2045. Current treatments, including sulfonylureas and thiazolidinediones, are inadequate, underscoring the need for novel therapeuti...
Unveiling key drivers of hepatocellular carcinoma: a synergistic approach with network pharmacology, machine learning-driven ligand discovery and dynamic simulations [0.03%]
揭示肝细胞癌的关键驱动因素：网络药理学、机器学习驱动的配体发现和动态模拟的协同方法
D K Sabir,J A Bin Jumah,I Ancy
D K Sabir
Hepatocellular carcinoma (HCC) ranks fourth in cancer-related mortality worldwide. This study aims to uncover the genes and pathways involved in HCC through network pharmacology (NP) and to discover potential drugs via machine learning (ML)...
Structure-based interaction study of Samaderine E and Bismurrayaquinone A phytochemicals as potential inhibitors of KRas oncoprotein [0.03%]
基于结构的山麻仁E和藏木莲醌A植物化学物质与KRas致癌蛋白潜在抑制剂相互作用研究
Z Hasan,M Y Areeshi,R K Mandal et al.
Z Hasan et al.
Ras is identified as a human oncogene which is frequently mutated in human cancers. Among its three isoforms (K, N, and H), KRas is the most frequently mutated. Mutant Ras exhibits reduced GTPase activity, leading to the prolonged activatio...
Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms [0.03%]
基于mol2vec技术和机器学习算法的β-分泌酶抑制化合物的增强预测方法研究
N T Hang,N D Duy,T D H Anh et al.
N T Hang et al.
A comprehensive computational strategy that combined QSAR modelling, molecular docking, and ADMET analysis was used to discover potential inhibitors for β-secretase 1 (BACE-1). A dataset of 1,138 compounds with established BACE-1 inhibitor...
Structure-based drug design of pre-clinical candidate nanopiperine: a direct target for CYP1A1 protein to mitigate hyperglycaemia and associated microbes [0.03%]
基于结构的药物设计临床候选药物纳米毕奎因研究：直接针对CYP1A1蛋白以缓解高血糖及相关的微生物感染问题
R Dey,S Saha,S H Molla et al.
R Dey et al.
Diabetes is attributed to an increased vulnerability to bacterial infection linked to unregulated hyperglycaemia. The present study highlights the formulation of nanoparticles with phyto-compound piperine (PIP) encapsulated within non-toxic...
Structure-based pharmacophore modelling for ErbB4-kinase inhibition: a systematic computational approach for small molecule drug discovery for breast cancer [0.03%]
基于结构的药效团模型用于ErbB4-激酶抑制作用：乳腺癌小分子药物发现的系统计算方法
R Shaw,R Pratap
R Shaw
ErbB2 kinase is a key target in approximately 20% of breast cancer cases; however, ErbB2-positive cells may shift their dependence to ErbB4 upon developing resistance to ErbB2 inhibitors. Targeting ErbB4 presents a viable strategy to addres...
Discovery of novel pyrrolo[2,3-d]pyrimidine derivatives as anticancer agents: virtual screening and molecular dynamic studies [0.03%]
作为抗癌剂的新型吡咯并[2,3-d]嘧啶衍生物的发现：虚拟筛选和分子动力学研究
S Dhiman,S Gupta,S K Kashaw et al.
S Dhiman et al.
CDK/Cyclins are dysregulated in several human cancers. Recent studies showed inhibition of CDK4/6 was responsible for controlling cell cycle progression and cancer cell growth. In the present study, atom-based and field-based 3D-QSAR, virtu...
A deep learning model based on the BERT pre-trained model to predict the antiproliferative activity of anti-cancer chemical compounds [0.03%]
一种基于BERT预训练模型的深度学习模型用于预测抗癌化学化合物的抗增值活性
M Torabi,I Haririan,A Foroumadi et al.
M Torabi et al.
Identifying new compounds with minimal side effects to enhance patients' quality of life is the ultimate goal of drug discovery. Due to the expensive and time-consuming nature of experimental investigations and the scarcity of data in tradi...