Prediction of protein amidation sites by feature selection and analysis.

Carboxy-terminal α-amidation is a widespread post-translational modification of proteins found widely in vertebrates and invertebrates. The α-amide group is required for full biological activity, since it may render a peptide more hydrophobic and thus better be able to bind to other proteins, preventing ionization of the C-terminus. However, in particular, the C-terminal amidation is very difficult to detect because experimental methods are often labor-intensive, time-consuming and expensive.

Identification of lung-cancer-related genes with the shortest path approach in a protein-protein interaction network.

Lung cancer is one of the leading causes of cancer mortality worldwide. The main types of lung cancer are small cell lung cancer (SCLC) and nonsmall cell lung cancer (NSCLC). In this work, a computational method was proposed for identifying lung-cancer-related genes with a shortest path approach in a protein-protein interaction (PPI) network.

Identifying chemicals with potential therapy of HIV based on protein-protein and protein-chemical interaction network.

Acquired immune deficiency syndrome (AIDS) is a severe infectious disease that causes a large number of deaths every year. Traditional anti-AIDS drugs directly targeting the HIV-1 encoded enzymes including reverse transcriptase (RT), protease (PR) and integrase (IN) usually suffer from drug resistance after a period of treatment and serious side effects. In recent years, the emergence of numerous useful information of protein-protein interactions (PPI) in the HIV life cycle and related inhibitors makes PPI a new way for antiviral drug intervention.

A novel method of predicting protein disordered regions based on sequence features.

With a large number of disordered proteins and their important functions discovered, it is highly desired to develop effective methods to computationally predict protein disordered regions. In this study, based on Random Forest (RF), Maximum Relevancy Minimum Redundancy (mRMR), and Incremental Feature Selection (IFS), we developed a new method to predict disordered regions in proteins. The mRMR criterion was used to rank the importance of all candidate features.

Enantioselective bromoaminocyclization of allyl N-tosylcarbamates catalyzed by a chiral phosphine-Sc(OTf)3 complex.

An effective enantioselective bromoaminocyclization of allyl N-tosylcarbamates catalyzed by a chiral phosphine-Sc(OTf)3 complex is described. A wide variety of optically active oxazolidinone derivatives containing various functional groups can be obtained with high enantioselectivities.

An ensemble prognostic model for colorectal cancer.

Colorectal cancer can be grouped into Dukes A, B, C, and D stages based on its developments. Generally speaking, more advanced patients have poorer prognosis. To integrate progression stage prediction systems with recurrence prediction systems, we proposed an ensemble prognostic model for colorectal cancer.

Signal propagation in protein interaction network during colorectal cancer progression.

Colorectal cancer is generally categorized into the following four stages according to its development or serious degree: Dukes A, B, C, and D. Since different stage of colorectal cancer actually corresponds to different activated region of the network, the transition of different network states may reflect its pathological changes. In view of this, we compared the gene expressions among the colorectal cancer patients in the aforementioned four stages and obtained the early and late stage biomarkers, respectively.

Computationally identifying virulence factors based on KEGG pathways.

Virulence factors are molecules that play very important roles in enhancing the pathogen's capability in causing diseases. Many efforts were made to investigate the mechanism of virulence factors using in silico methods. In this study, we present a novel computational method to predict virulence factors by integrating protein-protein interactions in a STRING database and biological pathways in the KEGG.

Predicting chemical toxicity effects based on chemical-chemical interactions.

Toxicity is a major contributor to high attrition rates of new chemical entities in drug discoveries. In this study, an order-classifier was built to predict a series of toxic effects based on data concerning chemical-chemical interactions under the assumption that interactive compounds are more likely to share similar toxicity profiles. According to their interaction confidence scores, the order from the most likely toxicity to the least was obtained for each compound.

Synthesis and X-ray characterization of novel palladium(II) complexes with tunable chiral anionic counterions.

Various novel palladium(II) complexes with tunable chiral and achiral anionic counterions have been prepared from dialkylpalladium(II) agents and characterized by NMR spectroscopy and X-ray diffraction.

Prediction of active sites of enzymes by maximum relevance minimum redundancy (mRMR) feature selection.

Identification of catalytic residues plays a key role in understanding how enzymes work. Although numerous computational methods have been developed to predict catalytic residues and active sites, the prediction accuracy remains relatively low with high false positives. In this work, we developed a novel predictor based on the Random Forest algorithm (RF) aided by the maximum relevance minimum redundancy (mRMR) method and incremental feature selection (IFS).

Predicting metabolic pathways of small molecules and enzymes based on interaction information of chemicals and proteins.

Metabolic pathway analysis, one of the most important fields in biochemistry, is pivotal to understanding the maintenance and modulation of the functions of an organism. Good comprehension of metabolic pathways is critical to understanding the mechanisms of some fundamental biological processes. Given a small molecule or an enzyme, how may one identify the metabolic pathways in which it may participate? Answering such a question is a first important step in understanding a metabolic pathway system.

Prediction of protein cleavage site with feature selection by random forest.

Proteinases play critical roles in both intra and extracellular processes by binding and cleaving their protein substrates. The cleavage can either be non-specific as part of degradation during protein catabolism or highly specific as part of proteolytic cascades and signal transduction events. Identification of these targets is extremely challenging.

Prediction of protein-protein interaction sites by random forest algorithm with mRMR and IFS.

Prediction of protein-protein interaction (PPI) sites is one of the most challenging problems in computational biology. Although great progress has been made by employing various machine learning approaches with numerous characteristic features, the problem is still far from being solved. In this study, we developed a novel predictor based on Random Forest (RF) algorithm with the Minimum Redundancy Maximal Relevance (mRMR) method followed by incremental feature selection (IFS).

Computational prediction and analysis of protein γ-carboxylation sites based on a random forest method.

The glutamate γ-carboxylation plays a pivotal part in a number of important human diseases. However, traditional protein γ-carboxylation site detection by experimental approaches are often laborious and time-consuming. In this study, we initiated an attempt for the computational prediction of protein γ-carboxylation sites.

Dysfunctions associated with methylation, microRNA expression and gene expression in lung cancer.

Integrating high-throughput data obtained from different molecular levels is essential for understanding the mechanisms of complex diseases such as cancer. In this study, we integrated the methylation, microRNA and mRNA data from lung cancer tissues and normal lung tissues using functional gene sets. For each Gene Ontology (GO) term, three sets were defined: the methylation set, the microRNA set and the mRNA set.

A comparison of computational methods for identifying virulence factors.

Bacterial pathogens continue to threaten public health worldwide today. Identification of bacterial virulence factors can help to find novel drug/vaccine targets against pathogenicity. It can also help to reveal the mechanisms of the related diseases at the molecular level.

Cooperativity among short amyloid stretches in long amyloidogenic sequences.

Amyloid fibrillar aggregates of polypeptides are associated with many neurodegenerative diseases. Short peptide segments in protein sequences may trigger aggregation. Identifying these stretches and examining their behavior in longer protein segments is critical for understanding these diseases and obtaining potential therapies.

Prediction of protein domain with mRMR feature selection and analysis.

The domains are the structural and functional units of proteins. With the avalanche of protein sequences generated in the postgenomic age, it is highly desired to develop effective methods for predicting the protein domains according to the sequences information alone, so as to facilitate the structure prediction of proteins and speed up their functional annotation. However, although many efforts have been made in this regard, prediction of protein domains from the sequence information still remains a challenging and elusive problem.

Identification of retinoblastoma related genes with shortest path in a protein-protein interaction network.

This paper presents a new method for identifying retinoblastoma related genes by integrating gene expression profile and shortest path in a functional linkage graph. With the existing protein-protein interaction data from STRING, a weighted functional linkage graph is constructed. 119 consistently differentially expressed genes between retinoblastoma and normal retina were obtained from the overlap of two gene expression studies of retinoblastoma.

Prediction of protein-protein interactions based on feature selection and data balancing.

Computational approaches are able to analyze protein-protein interactions (PPIs) from a different angle of view by complementing the experimental ones. And they are very efficient in determining whether two proteins can interact with each other. In this paper, KNNs (K-nearest neighbors) is applied to predict the PPIs by coding each protein with the physical and chemical properties of its residues, predicted secondary structures and amino acid compositions.

Inter- and intra-chain disulfide bond prediction based on optimal feature selection.

Protein disulfide bond is formed during post-translational modifications, and has been implicated in various physiological and pathological processes. Proper localization of disulfide bonds also facilitates the prediction of protein three-dimensional (3D) structure. However, it is both time-consuming and labor-intensive using conventional experimental approaches to determine disulfide bonds, especially for large-scale data sets.

A sequence-based approach for predicting protein disordered regions.

Protein disordered regions are associated with some critical cellular functions such as transcriptional regulation, translation and cellular signal transduction, and they are responsible for various diseases. Although experimental methods have been developed to determine these regions, they are time-consuming and expensive. Therefore, it is highly desired to develop computational methods that can provide us with this kind information in a rapid and inexpensive manner.

Predicting protein oxidation sites with feature selection and analysis approach.

Protein oxidation is a ubiquitous post-translational modification that plays important roles in various physiological and pathological processes. Owing to the fact that protein oxidation can also take place as an experimental artifact or caused by oxygen in the air during the process of sample collection and analysis, and that it is both time-consuming and expensive to determine the protein oxidation sites purely by biochemical experiments, it would be of great benefit to develop in silico methods for rapidly and effectively identifying protein oxidation sites. In this study, we developed a computational method to address this problem.