Combinatorial chemistry & high throughput screening
Jan 1, 2016
The Human Pregnane X Receptor (hPXR) is a regulator of drug metabolising enzymes (DME) and efflux transporters (ET). The prediction of hPXR activators and non-activators has pharmaceutical importance to predict the multiple drug resistance (MDR) and ...
Combinatorial chemistry & high throughput screening
Jan 1, 2016
Most essential functions are associated with various protein-protein interactions, particularly the cytokine-receptor interaction. Knowledge of the heterogeneous network of cytokine- receptor interactions provides insights into various human physiolo...
Combinatorial chemistry & high throughput screening
Jan 1, 2015
The molecular information encoding into molecular descriptors is the first step into in silico Chemoinformatics methods in Drug Design. The Machine Learning methods are a complex solution to find prediction models for specific biological properties o...
Combinatorial chemistry & high throughput screening
Jan 1, 2015
Among the chemometric tools used in rational drug design, we find artificial neural network methods (ANNs), a statistical learning algorithm similar to the human brain, to be quite powerful. Some ANN applications use biological and molecular data of ...
Combinatorial chemistry & high throughput screening
Jan 1, 2015
Quantitative relationships between structures of a set of p38 map kinase inhibitors and their activities were investigated by principal component regression (PCR) and principal componentartificial neural network (PC-ANN). Latent variables (called com...
Combinatorial chemistry & high throughput screening
Jan 1, 2015
The ligand-based virtual screening of combinatorial libraries employs a number of statistical modeling and machine learning methods. A comprehensive analysis of the application of these methods for the diversity oriented virtual screening of biologic...
Combinatorial chemistry & high throughput screening
Jan 1, 2015
The breast cancer resistant protein (BCRP) is an important transporter and its inhibitors play an important role in cancer treatment by improving the oral bioavailability as well as blood brain barrier (BBB) permeability of anticancer drugs. In this ...
Combinatorial chemistry & high throughput screening
Jan 1, 2015
Inhibition of the hepatitis C virus (HCV) non-structural protein 3 (NS3) serine protease by molecule inhibitors is an attractive strategy for the treatment of hepatitis C. We built four classification models based on a dataset of 413 HCV NS3 protease...