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Chemical Phenomena

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Pretata: predicting TATA binding proteins with novel features and dimensionality reduction strategy.

BMC systems biology
BACKGROUND: It is necessary and essential to discovery protein function from the novel primary sequences. Wet lab experimental procedures are not only time-consuming, but also costly, so predicting protein structure and function reliably based only o...

ChemTok: A New Rule Based Tokenizer for Chemical Named Entity Recognition.

BioMed research international
Named Entity Recognition (NER) from text constitutes the first step in many text mining applications. The most important preliminary step for NER systems using machine learning approaches is tokenization where raw text is segmented into tokens. This ...

Predicting the Presence of Uncommon Elements in Unknown Biomolecules from Isotope Patterns.

Analytical chemistry
The determination of the molecular formula is one of the earliest and most important steps when investigating the chemical nature of an unknown compound. Common approaches use the isotopic pattern of a compound measured using mass spectrometry. Compu...

In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning.

Journal of chemical information and modeling
There are little available toxicity data on the vast majority of chemicals in commerce. High-throughput screening (HTS) studies, such as those being carried out by the U.S. Environmental Protection Agency (EPA) ToxCast program in partnership with the...

Predicting antimicrobial peptides with improved accuracy by incorporating the compositional, physico-chemical and structural features into Chou's general PseAAC.

Scientific reports
Antimicrobial peptides (AMPs) are important components of the innate immune system that have been found to be effective against disease causing pathogens. Identification of AMPs through wet-lab experiment is expensive. Therefore, development of effic...

The "OK, Molly" Chemistry.

Accounts of chemical research
One day in the near future, Molly, an artificially intelligent assistant, will be able to answer almost any questions in chemistry and related disciplines. It will have a major impact on the way we perform research, education, and public outreach.

Thin polymeric films for building biohybrid microrobots.

Bioinspiration & biomimetics
This paper aims to describe the disruptive potential that polymeric thin films have in the field of biohybrid devices and to review the recent efforts in this area. Thin (thickness  <  1 mm) and ultra-thin (thickness  <  1 µm) matrices possess a seri...

Hybridizing Feature Selection and Feature Learning Approaches in QSAR Modeling for Drug Discovery.

Scientific reports
Quantitative structure-activity relationship modeling using machine learning techniques constitutes a complex computational problem, where the identification of the most informative molecular descriptors for predicting a specific target property play...

Identification of recent cases of hepatitis C virus infection using physical-chemical properties of hypervariable region 1 and a radial basis function neural network classifier.

BMC genomics
BACKGROUND: Identification of acute or recent hepatitis C virus (HCV) infections is important for detecting outbreaks and devising timely public health interventions for interruption of transmission. Epidemiological investigations and chemistry-based...