PLANTS FOR PHYTOREMEDIATION AND BIOFUEL PRODUCTION

Today decontamination of heavy metal polluted soils is a very important problem in Ukraine. Soils are always contaminated by pollutants, pesticide remains and heavy metals. Soil contamination is a result of functioning mining, metallurgy and chemical industry plants as well as non-rational application of chemical means of plant protection in agriculture. The range of such preparations as well as the areas of contaminated soils increase every year. That is why it is necessary to study innovative techniques of soil decontamination from heavy metals and their compounds. Phytoremediation with the help of plants is one of the most efficient decontamination techniques

Link Mining for Kernel-based Compound-Protein Interaction Predictions Using a Chemogenomics Approach

Virtual screening (VS) is widely used during computational drug discovery to reduce costs. Chemogenomics-based virtual screening (CGBVS) can be used to predict new compound-protein interactions (CPIs) from known CPI network data using several methods, including machine learning and data mining. Although CGBVS facilitates highly efficient and accurate CPI prediction, it has poor performance for prediction of new compounds for which CPIs are unknown. The pairwise kernel method (PKM) is a state-of-the-art CGBVS method and shows high accuracy for prediction of new compounds. In this study, on the basis of link mining, we improved the PKM by combining link indicator kernel (LIK) and chemical similarity and evaluated the accuracy of these methods. The proposed method obtained an average area under the precision-recall curve (AUPR) value of 0.562, which was higher than that achieved by the conventional Gaussian interaction profile (GIP) method (0.425), and the calculation time was only increased by a few percent

In-silico Predictive Mutagenicity Model Generation Using Supervised Learning Approaches

With the advent of High Throughput Screening techniques, it is feasible to filter possible leads from a mammoth chemical space that can act against a particular target and inhibit its action. Virtual screening complements the in-vitro assays which are costly and time consuming. This process is used to sort biologically active molecules by utilizing the structural and chemical information of the compounds and the target proteins in order to screen potential hits. Various data mining and machine learning tools utilize Molecular Descriptors through the knowledge discovery process using classifier algorithms that classify the potentially active hits for the drug development process.
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Context-aware visual exploration of molecular databases

Facilitating the visual exploration of scientific data has received increasing attention in the past decade or so. Especially in life science related application areas the amount of available data has grown at a breath taking pace. In this paper we describe an approach that allows for visual inspection of large collections of molecular compounds. In contrast to classical visualizations of such spaces we incorporate a specific focus of analysis, for example the outcome of a biological experiment such as high throughout screening results. The presented method uses this experimental data to select molecular fragments of the underlying molecules that have interesting properties and uses the resulting space to generate a two dimensional map based on a singular value decomposition algorithm and a self organizing map. Experiments on real datasets show that the resulting visual landscape groups molecules of similar chemical properties in densely connected regions

Mining Frequent Neighborhood Patterns in Large Labeled Graphs

Over the years, frequent subgraphs have been an important sort of targeted patterns in the pattern mining literatures, where most works deal with databases holding a number of graph transactions, e.g., chemical structures of compounds. These methods rely heavily on the downward-closure property (DCP) of the support measure to ensure an efficient pruning of the candidate patterns. When switching to the emerging scenario of single-graph databases such as Google Knowledge Graph and Facebook social graph, the traditional support measure turns out to be trivial (either 0 or 1). However, to the best of our knowledge, all attempts to redefine a single-graph support resulted in measures that either lose DCP, or are no longer semantically intuitive. This paper targets mining patterns in the single-graph setting. We resolve the "DCP-intuitiveness" dilemma by shifting the mining target from frequent subgraphs to frequent neighborhoods. A neighborhood is a specific topological pattern where a vertex is embedded, and the pattern is frequent if it is shared by a large portion (above a given threshold) of vertices. We show that the new patterns not only maintain DCP, but also have equally significant semantics as subgraph patterns. Experiments on real-life datasets display the feasibility of our algorithms on relatively large graphs, as well as the capability of mining interesting knowledge that is not discovered in prior works.Comment: 9 page

Inductive queries for a drug designing robot scientist

It is increasingly clear that machine learning algorithms need to be integrated in an iterative scientific discovery loop, in which data is queried repeatedly by means of inductive queries and where the computer provides guidance to the experiments that are being performed. In this chapter, we summarise several key challenges in achieving this integration of machine learning and data mining algorithms in methods for the discovery of Quantitative Structure Activity Relationships (QSARs). We introduce the concept of a robot scientist, in which all steps of the discovery process are automated; we discuss the representation of molecular data such that knowledge discovery tools can analyse it, and we discuss the adaptation of machine learning and data mining algorithms to guide QSAR experiments

Visual and computational analysis of structure-activity relationships in high-throughput screening data

Novel analytic methods are required to assimilate the large volumes of structural and bioassay data generated by combinatorial chemistry and high-throughput screening programmes in the pharmaceutical and agrochemical industries. This paper reviews recent work in visualisation and data mining that can be used to develop structure-activity relationships from such chemical/biological datasets

Toxic Power: What the Toxics Release Inventory Tells Us About Power Plant Pollution

Examines nationwide and state electric utility data to show the quantity and nature of toxic pollutants reported by power plants, and describes the potential health damage they can cause. Suggests ways for reducing toxic power plant pollution

Fast training of self organizing maps for the visual exploration of molecular compounds

Visual exploration of scientific data in life science area is a growing research field due to the large amount of available data. The Kohonen’s Self Organizing Map (SOM) is a widely used tool for visualization of multidimensional data. In this paper we present a fast learning algorithm for SOMs that uses a simulated annealing method to adapt the learning parameters. The algorithm has been adopted in a data analysis framework for the generation of similarity maps. Such maps provide an effective tool for the visual exploration of large and multi-dimensional input spaces. The approach has been applied to data generated during the High Throughput Screening of molecular compounds; the generated maps allow a visual exploration of molecules with similar topological properties. The experimental analysis on real world data from the National Cancer Institute shows the speed up of the proposed SOM training process in comparison to a traditional approach. The resulting visual landscape groups molecules with similar chemical properties in densely connected regions