Modelling enzyme inhibition toxicity of ionic liquid from molecular structure via convolutional neural network model [0.03%]
基于卷积神经网络模型的离子液体酶抑制毒性分子结构量化研究
R Zhang,Y Chen,D Fan et al.
R Zhang et al.
Deep learning (DL) methods further promote the development of quantitative structure-activity/property relationship (QSAR/QSPR) models by dealing with complex relationships between data. An acetylcholinesterase inhibitory toxicity model of ...
QSPR models to predict the physical hazards of mixtures: a state of art [0.03%]
混合物物理危害的QSPR预测模型研究进展
G Fayet,P Rotureau
G Fayet
Physical hazards of chemical mixtures, associated for example with their fire or explosion risks, are generally characterized using experimental tools. These tests can be expensive, complex, long to perform and even dangerous for operators....
Exploring the Traditional Chinese Medicine (TCM) database chemical space to target I7L protease from monkeypox virus using molecular screening and simulation approaches [0.03%]
基于分子筛选和模拟的中医药数据库化学空间探索：针对猴痘病毒I7L蛋白酶靶点研究
A Khan,M Shahab,F Nasir et al.
A Khan et al.
In the current study, we used molecular screening and simulation approaches to target I7L protease from monkeypox virus (mpox) from the Traditional Chinese Medicines (TCM) database. Using molecular screening, only four hits TCM27763, TCM330...
Optimal selection of learning data for highly accurate QSAR prediction of chemical biodegradability: a machine learning-based approach [0.03%]
基于机器学习的高准确度化学物质生物降解性QSAR预测的学习数据优选方法研究
K Takeda,K Takeuchi,Y Sakuratani et al.
K Takeda et al.
Prior to the manufacture of new chemicals, regulations mandate a thorough review of the chemicals under risk management. This review involves evaluating their effects on the environment and human health. To assess these effects, a review re...
What is the ecotoxicity of a given chemical for a given aquatic species? Predicting interactions between species and chemicals using recommender system techniques [0.03%]
给定化学物质对特定水生生物的生态毒性有多强？使用推荐系统技术预测物种和化学物质之间的相互作用
M Viljanen,J Minnema,P N H Wassenaar et al.
M Viljanen et al.
Ecotoxicological safety assessment of chemicals requires toxicity data on multiple species, despite the general desire of minimizing animal testing. Predictive models, specifically machine learning (ML) methods, are one of the tools capable...
Discovery of dual-target natural antimalarial agents against DHODH and PMT of Plasmodium falciparum: pharmacophore modelling, molecular docking, quantum mechanics, and molecular dynamics simulations [0.03%]
用于治疗恶性疟疾的双靶标天然药物的发现：DHODH和PMT的药效团建模、分子对接、量子力学及分子动力学模拟研究
E M Elamin,S E Eshage,S M Mohmmode et al.
E M Elamin et al.
Malaria is a lethal disease that claims thousands of lives worldwide annually. The objective of this study was to identify new natural compounds that can target two P. falciparum enzymes; P. falciparum Dihydroorotate dehydrogenase (PfDHODH)...
3D-QSAR-based design, synthesis and biological evaluation of 2,4-disubstituted quinoline derivatives as antimalarial agents [0.03%]
基于3D QSAR设计、合成和生物活性评价新的青蒿素衍生物抗疟药研究
V K Vyas,S Bhati,M Sharma et al.
V K Vyas et al.
2,4-Disubstituted quinoline derivatives were designed based on a 3D-QSAR study, synthesized and evaluated for antimalarial activity. A large dataset of 178 quinoline derivatives was used to perform a 3D-QSAR study using CoMFA and CoMSIA mod...
Machine learning-based models for accessing thermal conductivity of liquids at different temperature conditions [0.03%]
基于机器学习的液体材料在不同温度下的导热系数预测模型研究
R Moreno Jimenez,B Creton,S Marre
R Moreno Jimenez
Combating global warming-related climate change demands prompt actions to reduce greenhouse gas emissions, particularly carbon dioxide. Biomass-based biofuels represent a promising alternative fossil energy source. To convert biomass into e...
Pteridine reductase (PTR1): initial structure-activity relationships studies of potential leishmanicidal arylindole derivatives compounds [0.03%]
蝶啶还原酶(PTR1):潜在的莱什曼芽孢菌细胞毒性芳基吲哚衍生物化合物的初步结构活性关系研究
J V Silva,S Sueyoshi,T J Snape et al.
J V Silva et al.
Leishmaniasis is a public health concern, especially in Brazil and India. The drugs available for therapy are old, cause toxicity and have reports of resistance. Therefore, this paper aimed to carry out initial structure-activity relationsh...
HDAC6 detector: online application for evaluating compounds as potential histone deacetylase 6 inhibitors [0.03%]
在线HDAC6检测器：评估化合物作为组蛋白去乙酰化酶6抑制剂的潜力工具
O V Tinkov,V Y Grigorev,L D Grigoreva et al.
O V Tinkov et al.
The HDAC6 (histone deacetylase 6) enzyme plays a key role in many biological processes, including cell division, apoptosis, and immune response. To date, HDAC6 inhibitors are being developed as effective drugs for the treatment of various d...