Mode of action-based classification and prediction of activity of uncouplers for the screening of chemical inventories [0.03%]
基于作用机制的解偶联剂活性分类及筛选化学文库中的活性预测模型
S Spycher,T I Netzeva,A P Worth et al.
S Spycher et al.
A new approach for classification of uncouplers of oxidative and photophosphorylation, also suitable for screening of large chemical inventories, is introduced. Earlier fragment-based approaches for this mode of toxic action are limited to ...
Prediction of chemical toxicity with local support vector regression and activity-specific kernels [0.03%]
基于局部支持向量回归和活性特异性内核的化学毒性预测模型
A Maunz,C Helma
A Maunz
We propose a new kernel, based on 2-D structural chemical similarity, that integrates activity-specific information from the training data, and a new approach to applicability domain estimation that takes feature significances and activity ...
Unveiling the potential of Hamigeran-B from marine sponges as a probable inhibitor of Nipah virus RDRP through molecular modelling and dynamics simulation studies [0.03%]
基于分子模拟和动力学模拟研究揭秘海洋海绵中Hamigeran-B作为Nipah病毒RDRP潜在抑制剂的潜力
The Nipah virus (NiV) is an emerging pathogenic paramyxovirus that causes severe viral infection with a high mortality rate. This study aimed to model the effectual binding of marine sponge-derived natural compounds (MSdNCs) towards RNA-dir...