Feature selection methods look for the selection of a subset of features or variables in a data set, such that these features are the most relevant for predicting a target value. In chemoinformatics context, the determination of the most significant set of descriptors is of great importance due to their contribution for improving ADMET prediction models. In this paper, an evolutionary-based app...

A series of poly(ADP-ribose)polymerase (PARP)-1 inhibitors containing a novel scaffold, the 1H-thieno[3,4-d]imidazole-4-carboxamide moiety, was designed and synthesized. These efforts provided some compounds with relatively good PARP-1 inhibitory activity, and among them, 16l was the most potent one. Cellular evaluations indicated that the anti-proliferative activities of 16g, 16i, 16j and 16l ...

Non-steroidal anti-inflammatory drugs and aureolic acid group of anti-cancer drugs belong to the class of generic drugs. Research with some members of these two groups of drugs in different laboratories has unveiled functions other than those for which they were primarily developed as drugs. Here we have reviewed the molecular mechanism behind the multiple functions of these drugs that might le...

The present study evaluated the adverse effects of three widely used insecticides in Egyptian environment on mitochondrial bioenergetic and oxidative stress biomarkers rat kidney. Chlorpyrifos, cypermethrin, imidacloprid were orally administrated to male albino rats at 1/50 LD50 for 28 days by 5 doses /week. caused a significant vivo decrease activities biomarkers; NADH dehydrogenase, adenosine...

English We show that the ring Z p 14; 1=2] is Euclidean and that this ring admits a totally multiplicative Euclidean function. This example is interesting because it is related to the ring Z p 14] which is conjectured to be Euclidean but for which a proof is lacking. French Nous montrons que l'anneau Z p 14; 1=2] est euclidien et que cet an-neau admet une fonction euclidienne totalement multipl...

The medicinal chemistry and preclinical biology of imidazopyridine-based inhibitors of diacylglycerol acyltransferase 2 (DGAT2) is described. A screening hit 1 with low lipophilic efficiency (LipE) was optimized through two key structural modifications: (1) identification of the pyrrolidine amide group for a significant LipE improvement, and (2) insertion of a sp(3)-hybridized carbon center in ...

ChEMBL is an Open Data database containing binding, functional and ADMET information for a large number of drug-like bioactive compounds. These data are manually abstracted from the primary published literature on a regular basis, then further curated and standardized to maximize their quality and utility across a wide range of chemical biology and drug-discovery research problems. Currently, t...