AIMC Topic: Drug Evaluation, Preclinical
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PAIN(S) relievers for medicinal chemists: how computational methods can assist in hit evaluation.
Future medicinal chemistry
Jun 29, 2018
Fingerprint-Based Machine Learning Approach to Identify Potent and Selective 5-HTR Ligands.
Molecules (Basel, Switzerland)
May 10, 2018
The identification of subtype-selective GPCR (G-protein coupled receptor) ligands is a challenging task. In this study, we developed a computational protocol to find compounds with 5-HTR versus 5-HTR selectivity. Our approach employs the hierarchical...
Agonists of G-Protein-Coupled Odorant Receptors Are Predicted from Chemical Features.
The journal of physical chemistry letters
Apr 17, 2018
Predicting the activity of chemicals for a given odorant receptor is a longstanding challenge. Here the activity of 258 chemicals on the human G-protein-coupled odorant receptor (OR)51E1, also known as prostate-specific G-protein-coupled receptor 2 (...
Virtual screening by a new Clustering-based Weighted Similarity Extreme Learning Machine approach.
PloS one
Apr 13, 2018
Machine learning techniques are becoming popular in virtual screening tasks. One of the powerful machine learning algorithms is Extreme Learning Machine (ELM) which has been applied to many applications and has recently been applied to virtual screen...
Antifungal activities against toxigenic Fusarium specie and deoxynivalenol adsorption capacity of ion-exchanged zeolites.
Journal of environmental science and health. Part. B, Pesticides, food contaminants, and agricultural wastes
Dec 29, 2017
Zeolites are often used as adsorbents materials and their loaded cations can be exchanged with metal ions in order to add antimicrobial properties. The aim of this study was to use the 4A zeolite and its derived ion-exchanged forms with Zn, Li, Cu an...
α-glucosidase inhibitors isolated from L.
Natural product research
Dec 27, 2017
The aim of the study was to isolate digestive enzymes inhibitors from through a bioassay-guided fractionation approach. Repeated silica gel and sephadex LH 20 column chromatographies of bioactive fractions afforded stigmasterol, quercetin and avicul...
Antiviral activity of aconite alkaloids from Debx.
Natural product research
Dec 22, 2017
Four diterpenoid alkaloids, namely, () hypaconitine, ) songorine, () mesaconitine and () aconitine, were isolated from the ethanol root extract of Debx. The antiviral activities of these alkaloids against tobacco mosaic virus (TMV) and cucumber mosa...
Commercial glucometer as signal transducer for simple evaluation of DNA methyltransferase activity and inhibitors screening.
Analytica chimica acta
Nov 23, 2017
DNA methyltransferase (MTase) plays an important role in many biological processes and has been recognized as a predictive cancer biomarker far before other signs of malignancy and a therapeutic target in cancer treatment. Thus simple and sensitive d...
Purification and characterization of a protease from the visceral mass of Mytella charruana and its evaluation to obtain antimicrobial peptides.
Food chemistry
Nov 14, 2017
This work describes purification of a protease from the visceral mass of the mussel Mytella charruana as well as evaluation of its ability to hydrolyze milk casein to generate antimicrobial peptides. The enzyme showed pI of 4.1 and a single polypepti...
Identification of candidate drugs using tensor-decomposition-based unsupervised feature extraction in integrated analysis of gene expression between diseases and DrugMatrix datasets.
Scientific reports
Oct 23, 2017
Identifying drug target genes in gene expression profiles is not straightforward. Because a drug targets proteins and not mRNAs, the mRNA expression of drug target genes is not always altered. In addition, the interaction between a drug and protein c...
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