Search results for "Discriminant Analysis"
showing 10 items of 229 documents
Application of molecular topology to the prediction of the antimalarial activity of a group of uracil-based acyclic and deoxyuridine compounds.
2008
A topological-mathematical model has been arranged to search for new derivatives of deoxyuridine and related compounds acting as antimalarials against Plasmodium falciparum. By using linear discriminant and multilinear regression analysis a model with two functions was capable to predict adequately the IC(50) for each compound of the training and test series. After carrying out a virtual screening based upon such a model, new structures potentially active against P. falciparum are proposed.
Modelling the enantioresolution capability of cellulose tris(3,5-dichlorophenylcarbamate) stationary phase in reversed phase conditions for neutral a…
2018
[EN] To the best of our knowledge, the prediction of the enantioresolution ability of polysaccharides-based stationary phases in liquid chromatography for structurally unrelated compounds has not been previously reported. In this study, structural information of neutral and basic compounds is used to model their enantioresolution levels obtained from an immobilised cellulose tris(3,5-dichlorophenylcarbamate) stationary phase in reversed phase conditions. Thirty-four structurally unrelated chiral drugs and pesticides, from seven families, are studied. Categorical enantioresolution levels (RsC, 0 = no baseline enantioresolution and 1 = baseline enantioresolution) are established from the expe…
Topological Approach to Drug Design
1995
In this paper we demonstrated that by an adequate combination of different topological indices it is possible to select and design new active compounds in different therapeutical scopes, with a very high efficiency level. Particularly successful in the search of new "lead drugs", the results show the surprising ability of the topological methods to describe molecular structures.
Molecular connectivity to find β-blockers with low toxicity
1997
Abstract Molecular connectivity has been used to find new β-blocker drugs using linear discriminant analysis and connectivity functions with different topological descriptors. Among the selected compounds stands out the probucol and the β-carotene. Both of them interact with β adrenoceptors.
Search compounds with antimicrobial activity by applying molecular topology to selected quinolones.
2003
Molecular topology was used to obtain substances with antimicrobial activity. Selected quinolones were employed to develop the corresponding connectivity functions and discriminant equation. Limiting functions were selected that allowed the discriminant function to more efficiently distinguish substances with and without antibacterial activity. Antibacterial tests were run to confirm the theoretically established activity.
Predictability and prediction of lowest observed adverse effect levels in a structurally heterogeneous set of chemicals
2005
A database of chronic lowest observed adverse effect levels (LOAELs) for 234 compounds, previously compiled from different sources (Toxicology Letters79, 131-143 (1995)), was modelled using graph theoretical descriptors. This study reveals that data are not homogeneous. Only those data originating from the U.S. Environmental Protection Agency (EPA) reports could be well modelled by multilinear regression (MLR) and linear discriminant analysis (LDA). In contrast, data available from the specific procedures of the National Toxicology Program (NTP) database introduced noise and did not render good models either alone, or in combination with the EPA data.
Application of molecular topology for the prediction of the reaction times and yields under solvent-free conditions
2010
Ball milling and conventional magnetic stirring can be used to support different laboratory techniques with a highly efficient mixing of reagents under solvent-free conditions. By using multilinear regression and linear discriminant analysis, topological-mathematical models have been built to predict the yield and the reaction time for organocatalytic reactions, Suzuki reactions and reactions of synthesis of heterocyclic compounds. The results from the in silico predictions confirm the usefulness of the approach followed.
CORPORATE BANKRUPTCY AND INSOLVENCY PREDICTION MODEL
2021
In any competitive economy, the risk of bankruptcy is pervasive. The research aims to contribute in improving the predictive power of bankruptcy and insolvency risk among companies by introducing new methods of processing and validation. This paper investigates the extensive application of the Z score model for predicting the economic-financial stability of Romanian companies in the manufacturing and extractive industries. A list of 37 financial indicators determined on the basis of the balance sheet data of 80 companies for the period 2015–2018 was used. Stepwise Least Squares Estimation through the Forward method allowed the identification of the most relevant ones. Canonical discriminant…
The Influence of Intangible Assets in the Company Performance: The Case of the World’s Most Profitable Corporations
2020
Intangible assets are no longer a competitive advantage, but a must if a company wants to create value for the long-term and maintain performance at a high level compared with its peers. Due to the various factors that contribute to the performance of a company, there are a plethora of methods to measure the impact of each one. This paper’s objective is to measure the performance of the company, with a focus on the contribution of the intangible assets. To fulfil this objective, financial ratios will be used, and a method (‘Calculated Intangible Value’) to quantify the impact of intangible assets. By applying a multiple discriminant analysis, two functions will result, a general one, and an…
Analysis of compatibility between lighting devices and descriptive features using Parzen’s kernel: application to flaw inspection by artificial vision
2000
We present a supervised method, developed for industrial inspections by artificial vision, to obtain an adapted combination of descriptive features and a lighting device. This method must be implemented under real-time constraints and therefore a minimal number of features must be selected. The method is based on the assessment of the discrimination power of many descriptive features. The objective is to select the combination of descriptive features and lighting system best able to discriminate flawed classes from defect-free classes. In the first step, probability densities are computed for flawed and defect-free classes and for each tested combination. The discrimination power of the fea…