Structural characterization of length-varying peptide sequences for peptide quantitative structure-activity relationship [0.03%]
基于结构的肽类序列特征提取及其定量构效关系研究
Y Zhang,K Li,Y Gan et al.
Y Zhang et al.
Peptide quantitative structure-activity relationship (pQSAR) has been widely used in the computational peptidology community to model, predict and explain the activity and function of bioactive peptides. Various amino acid descriptors (AADs...
First report on machine learning based multiclass classification of Caco-2 permeability using different balancing strategies [0.03%]
基于机器学习的Caco-2通透性多分类平衡策略的首个报告
I Dasgupta,S Gayen
I Dasgupta
Evaluating the permeability of different molecular structures across the Caco-2 cell line is crucial for drug discovery and development. The present study primarily focuses on developing machine learning-based multiclass classification mode...
Unveiling the biophysical basis of DYRK kinase family isoform selectivity mechanism of Abemaciclib using computational approaches [0.03%]
采用计算方法揭示Abemaciclib选择性靶向DYRK激酶家族成员的生物物理基础
K D Ursal,P Kar
K D Ursal
Dual-specificity tyrosine phosphorylation-regulated kinases (DYRKs) play crucial roles in regulating cell growth and brain development. Dysregulation of these kinases is linked to disorders like Down syndrome and cancers. The selective inhi...
Machine learning-based q-RASAR modelling for the in silico identification of novel α7nAChR agonists for anti-Alzheimer's drug discovery [0.03%]
基于机器学习的q-RASAR建模用于新型α7nAChR激动剂的计算机虚拟筛选及抗阿尔茨海默药物发现
V Kumar,K Roy
V Kumar
In this study, we employed a quantitative Read-Across Structure-Activity Relationship (q-RASAR) approach to develop a statistically robust machine learning (ML)-based q-RASAR model aimed at predicting the agonistic activity of compounds tar...
Targeting MAO-B selectivity: computational screening, docking, and molecular dynamics insights [0.03%]
计算筛选、对接和分子动力学对靶向MAO-B选择性的研究见解
K-M Thai,D-T Pham,T-M Ngo et al.
K-M Thai et al.
Monoamine oxidase B (MAO-B) is a key target in Parkinson's disease treatment due to its role in dopamine metabolism. This study applied a multi-stage in silico workflow - combining 3D-pharmacophore modelling, 2D-QSAR, ADMET filtering, docki...
ToxAI_assistant: a web platform for a comprehensive study of the acute toxicity of xenobiotics following oral and intravenous administration in rats [0.03%]
ToxAI助手：一个用于系统研究外源物质口服和静脉给药急性毒性作用的网络平台
O V Tinkov,V Y Grigorev
O V Tinkov
The existing QSAR approaches for mammalian acute toxicity have been limited in scope, often relying on small or narrowly focused datasets and on classification endpoints. In contrast, our work leverages a sufficiently large curated dataset ...
An effective machine learning model for rat acute oral toxicity prediction of emerging chemicals: multi-domain applications and structure-activity relationships [0.03%]
一种有效的机器学习模型可预测新化学物质的大鼠急性经口毒性：跨领域应用和构效关系研究
J Yan,Z Shen
J Yan
Given the widespread presence of emerging contaminants in the environment, assessing and ensuring their biosafety is urgent. Under the Globally Harmonized System (GHS), the LD50 parameter of acute oral toxicity (AOT) is crucial for chemical...
Unveiling potent anti-leishmanial agents: a QSAR exploration of diverse chemical scaffolds targeting Leishmania donovani amastigotes [0.03%]
揭开抗利什曼病的有效药物：针对利什曼原虫无鞭毛体的多元化学支架的QSAR探索
W A Choudhury,R Nandi,A Borah et al.
W A Choudhury et al.
Leishmaniasis, caused by Leishmania spp. remains a major global health concern due to drug resistance, toxicity, non-specificity, and prolonged treatments. Addressing the need for new therapeutics, we investigated a range of bioactive compo...
Design of novel imidazo[1,2- a]pyrimidines as Plasmodium falciparum dihydroorotate dehydrogenase (Pf DHODH) inhibitors using fragment-based and other integrated in silico approaches [0.03%]
基于片段和其他计算方法设计新型咪唑并[1,2-a]嘧啶作为Plasmodium falciparum二氢乳清酸脱氢酶(Pf DHODH)抑制剂
S Bhatt,H Bhatt,S K Dalai et al.
S Bhatt et al.
Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) is a well-established target for developing novel antimalarial agents. Novel imidazo[1,2-a]pyrimidines were designed as PfDHODH inhibitors using a fragment-based drug design (FADD...
Classification of ULK1 inhibitors and SAR analysis by machine learning methods [0.03%]
基于机器学习的ULK1抑制剂分类及SAR分析
X Wang,H Yin,A Yan
X Wang
Unc-51 like kinase 1 (ULK1), a key regulator of autophagy initiation, is a novel target for anticancer drug design. In this work, we collected 846 ULK1 inhibitors with IC50 values from 30 references. Based on ECFP_4, MACCS fingerprints, and...