O⁶-methylguanine-DNA methyltransferase (MGMT), a unique DNA repair enzyme, can confer resistance to DNA anticancer alkylating agents that modify the O⁶-position of guanine. Thus, inhibition of MGMT activity in tumors has a great interest for cancer r...
SAR and QSAR in environmental research
Nov 1, 2018
A series of antifolate compounds, i.e. 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, or cycloguanil analogues, have shown effective inhibiting properties against Plasmodium falciparum dihydrofolate reductase (PfDHFR). In this work, the ...
Journal of chemical information and modeling
Oct 31, 2018
To achieve simultaneous data visualization and clustering, the method of sparse generative topographic mapping (SGTM) is developed by modifying the conventional GTM algorithm. While the weight of each grid point is constant in the original GTM, it be...
Journal of computer-aided molecular design
Oct 26, 2018
Feature selection is commonly used as a preprocessing step to machine learning for improving learning performance, lowering computational complexity and facilitating model interpretation. This paper proposes the application of boosting feature select...
Protein kinases (PKs) play a role in many pivotal aspects of cellular function. Dysregulation and mutations of protein kinases are involved in the development of different diseases, which might be treated by inhibition of the corresponding kinase. Pr...
Artificial Intelligence (AI) plays a pivotal role in drug discovery. In particular artificial neural networks such as deep neural networks or recurrent networks drive this area. Numerous applications in property or activity predictions like physicoch...
In view of the vast number of natural products with potential antiplasmodial bioactivity and cost of conducting antiplasmodial bioactivity assays, it may be judicious to learn from previous antiplasmodial bioassays and predict bioactivity of these na...
Prediction of adsorption equilibrium coefficients (K) of organic compounds onto single walled carbon nanotubes (SWNTs) from in silico molecular descriptors is of importance for probing potential applications of SWNTs as well as for evaluating environ...
Journal of chemical information and modeling
Sep 10, 2018
The versatility of similarity searching and quantitative structure-activity relationships to model the activity of compound sets within given bioactivity ranges (i.e., interpolation) is well established. However, their relative performance in the com...
Food research international (Ottawa, Ont.)
Sep 4, 2018
To elucidate the sequence, origin and structure-activity relationship of antioxidant peptides from sesame protein, sesame protein was hydrolysed by a dual-enzyme system comprised alcalase and trypsin, then this hydrolysate was fractionated by ultrafi...