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...
First report on retention time prediction of pesticides and veterinary drugs in cow milk using read-across and intelligent consensus prediction: an alternative for hazard assessment employing food-informatics [0.03%]
基于读取和智能共识预测的牛奶中农药及兽药残留时间的第一份报告：采用食品信息学进行风险评估的替代方法
A Kumar,P K Ojha
A Kumar
Milk is one of the primary sources of food. Pesticides and veterinary drugs are reaching directly or indirectly (pesticides containing grass or other cattle foods) into the milk of the cattle, which are serious health concerns to the animal...
Structural insights and molecular profiling of a large set of diverse compounds targeting PPARγ: from comprehensive cheminformatics approach to tool development [0.03%]
针对PPARγ靶标的多种化合物的大规模结构见解和分子谱分析：从全面的化学信息学方法到工具开发
S A Amin,G Chakraborty,R Tarafdar et al.
S A Amin et al.
This study integrates a robust cheminformatics approach (including chemical space exploration, Bayesian model-based fingerprint analysis, and cluster-driven molecular profiling) to reveal the key structural features influencing peroxisome p...
Discovery of novel 1,3,4-oxadiazole derivatives as anticancer agents targeting thymidine phosphorylase: pharmacophore modelling, virtual screening, molecular docking, ADMET and DFT analysis [0.03%]
作为靶向胸苷磷酸化酶的抗癌症药物的新化合物1,3,4-氧硫杂己环衍生物的发现：药效团建模，虚拟筛选，分子对接，ADMET及DFT分析
A Murmu,B W Matore,P Banjare et al.
A Murmu et al.
Thymidine phosphorylase (TP) is a key enzyme involved in angiogenesis, tumour growth and closely linked to cancer progression and metastasis. This study represents the first comprehensive 3D-QSAR pharmacophore-based approach to identifying ...
High performance, large chemical coverage or both: DanishQSAR and hierarchies of post-hoc ensemble models optimized for sensitivity, specificity or balanced accuracy [0.03%]
高性能、大化学覆盖范围或兼而有之：丹麦QSAR和一系列后集成模型的层次结构，该模型针对灵敏度、特异性和平衡准确率进行了优化
N G Nikolov,E B Wedebye
N G Nikolov
The trade-off between applicability domain size and prediction accuracy is a well-known phenomenon in QSAR. We have developed a modelling approach where multiple models with different applicability domain sizes and with different prediction...
Targeting drug-resistant Mycobacterium tuberculosis: an integrated computational approach to identify DprE2 inhibitors [0.03%]
计算识别DprE2抑制剂的整合方法以针对耐药结核分枝杆菌
S Saxena,A Banerjee,L Guruprasad
S Saxena
Mycobacterium tuberculosis remains one of the leading causes of death from a single infectious agent, posing a major global health challenge. The rise of drug-resistant strains has intensified the need for novel therapeutic agents. Pretoman...
A computational perception of BBOX1-IP3R3 interaction uncovers inhibitors for dysregulated calcium signalling in triple negative breast cancer [0.03%]
计算感知BBOX1-IP3R3互作可揭示三阴性乳腺癌失调的钙信号抑制剂
P Sangavi,G R Shri,S K Singh et al.
P Sangavi et al.
Triple Negative Breast Cancer (TNBC) is the most aggressive type of breast cancer unveiling negative expression on oestrogen receptors, progesterone receptors, and HER2. The anomalous activation of signalling pathways and specific types of ...