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
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...
SAR and QSAR in environmental research
Jan 1, 2015
Histone deacetylases 8 (HDAC8) is an enzyme repressing the transcription of various genes including tumour suppressor gene and has already become a target of human cancer treatment. In an effort to facilitate the discovery of HDAC8 inhibitors, two qu...
SAR and QSAR in environmental research
Jan 1, 2015
Machine learning (ML) methods have been applied to the analysis of a range of biological systems. This paper reviews the application of these methods to the problem domain of skin permeability and addresses critically some of the key issues. Specific...
In modern drug discovery era, multi target- quantitative structure activity relationship [mt- (Q)SAR] approaches have emerged as novel and powerful alternatives in the field of in-silico drug design so as to facilitate the discovery of new chemical e...
The assessment of acute toxicity is one of the most important stages to ensure the safety of chemicals with potential applications in pharmaceutical sciences, biomedical research, or any other industrial branch. A huge and indiscriminate number of to...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2015
This chapter focuses on the fingerprint-based artificial neural networks QSAR (FANN-QSAR) approach to predict biological activities of structurally diverse compounds. Three types of fingerprints, namely ECFP6, FP2, and MACCS, were used as inputs to t...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2015
UNLABELLED: In biology and chemistry, a key goal is to discover novel compounds affording potent biological activity or chemical properties. This could be achieved through a chemical intuition-driven trial-and-error process or via data-driven predict...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2015
With the introduction of the REACH legislation in the European Union, there is a requirement for property and toxicity data on chemicals produced in or imported into the EU at levels of 1 tonne/year or more. This has meant an increase in the in silic...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2015
Bacteria have been one of the world's most dangerous and deadliest pathogens for mankind, nowadays giving rise to significant public health concerns. Given the prevalence of these microbial pathogens and their increasing resistance to existing antibi...
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