The Infona portal uses cookies, i.e. strings of text saved by a browser on the user's device. The portal can access those files and use them to remember the user's data, such as their chosen settings (screen view, interface language, etc.), or their login data. By using the Infona portal the user accepts automatic saving and using this information for portal operation purposes. More information on the subject can be found in the Privacy Policy and Terms of Service. By closing this window the user confirms that they have read the information on cookie usage, and they accept the privacy policy and the way cookies are used by the portal. You can change the cookie settings in your browser.
Result of the increases in the size of molecular databases, big-data becomes a very important field of research in the discovery of a new drug. To predict chemical and biological properties of novel molecules based on their structural representations, the QSAR/QSPR models have been build. The Qualitative Structure Activity (resp. property) Relationships are based on the search for a relationship between...
The objectives of this study are (1) to develop a novel “moderation” model of drug chemosensitivity and (2) to investigate if miRNA expression moderates the relationship between gene expression and drug chemosensitivity, specifically for HSP90 inhibitors applied to human cancer cell lines. A moderation model integrating the interaction between miRNA and gene expressions was developed to examine if...
A QSAR study on a series of N-aryl derivatives was performed to explore the important molecular descriptor which is responsible for their inhibitory activity towards choli nest erase enzyme, the common target for the treatment of Alzheimer's disease. Molecular descriptors were calculated using DRAGON version 5.2 software Two methods of descriptor selection, stepwise regression and forward selection...
One important issue in the preclinical development of an anticancer drug is the assessment of the compound under investigation when administered in combination with other drugs. Several experiments are routinely conducted in xenograft mice to evaluate if drugs interact or not. Experimental data are generally qualitatively analyzed on empirical basis. The ability of deriving from single drug experiments...
Genetic algorithm (GA) applied to feature selection and model optimization improved the performance of robust mathematical models such as Bayesian-regularized neural networks (BRANNs) and support vector machines (SVMs) on different drug design datasets. The selection of optimum input variables and the adjustment of network weights and biases to optimum values to yield generalizable predictors were...
An intelligent prediction system has been developed to discriminate drug-like and non drug-like molecules pattern. The system is constructed by using the application of advanced version of standard multilayer perceptron (MLP) neural network called Hybrid Multilayer Perceptron (HMLP) neural network and trained using Modified Recursive Prediction Error (MRPE) training algorithm. In this work, a well...
This paper presents a methodology for the design of a reconfigurable computing system applied to a complex problem in molecular Biology: the protein folding problem. This paper employed VMD tool and force field simulation theorem based on FPGA for protein folding solution. This technique consists of two components: finished protein folding process and found out active sites for drug docking. The goal...
Accelerating a protein folding by implementing it in a reconfigurable field programmable gate array (FPGA) is described. This paper presents a methodology for the design of a reconfigurable computing system applied to a complex problem in molecular biology: the protein folding problem. This paper employed VMD tool and force field simulation theorem based on FPGA for protein folding solution. This...
Microsomal prostablandin E synthase-1 (mPGES-1) has been recently investigated to be a novel and promising target for inflammation-related diseases. The quantitative structure-activity relationship (QSAR) study was used to explore the critical pharmacophore features of mPGES-1 by using a set of 35 azaphenanthrenone derivatives. Twenty four selected pharmacophore models derived from 240 hypotheses...
Set the date range to filter the displayed results. You can set a starting date, ending date or both. You can enter the dates manually or choose them from the calendar.