How can Databases assist with the Prediction of Chemical Compounds?
نویسنده
چکیده
An overview is given on the ways databases can be employed to aid in the prediction of chemical compounds, in particular inorganic crystalline compounds. Methods currently employed and possible future approaches are discussed.
منابع مشابه
Design, Molecular Docking Studies and Toxicity Prediction of Some Novel 1, 2, 3-Triazole Derivatives Containing Piperazine Moiety as Antifungal Agents and CYP-51 Inhibitors
Background & Objective: In this study, a number of new triazole derivatives, containing a 1, 2, 3-triazole ring attached to the piperazine moiety as antifungal agents and lanosterol 14 alpha-demethylase, (CYP51) inhibitors were docking studies conducted. In the following, the toxicity risks of the designed compounds, were predicted by existing software. Materials & methods: Initially, the chemi...
متن کاملA Correlation for the Prediction of the Adiabatic Joule-Thomson Coefficient of Pure Gases and Gas Mixtures
A correlation based on the general form of cubic equations of state has been derived. This equation provides a convenient mathematical form of the Joule-Thomson coefficient in terms of the state variable V and T. The Joule-Thomson coefficient calculated by this correlation has been compared with experimental data. It has been shown that the Redilich-Kwang equation of state is a suitable equ...
متن کاملApplication of Genetic Algorithm Based Support Vector Machine Model in Second Virial Coefficient Prediction of Pure Compounds
In this work, a Genetic Algorithm boosted Least Square Support Vector Machine model by a set of linear equations instead of a quadratic program, which is improved version of Support Vector Machine model, was used for estimation of 98 pure compounds second virial coefficient. Compounds were classified to the different groups. Finest parameters were obtained by Genetic Algorithm method ...
متن کاملUsing the Genetic Algorithm based on the Riedel Equation to Predict the Vapor Pressure of Organic Compounds
In this paper, a genetic algorithm (GA) has been used to predict the vapor pressure of pure organic compounds based on Riedel equation. Initially, the coefficients of Riedel equation were optimized. Then, a new term was added to the original Riedel equation to reduce error of the model in prediction of vapor pressures of pure materials. 110 components at two different pressures (10 and 100 kPa)...
متن کاملO-3: Drug Repositioning by Merging Gene Expression Data Analysis and Cheminformatics Target Prediction Approaches
The transcriptional responses of drug treatments combined with a protein target prediction algorithm was utilised to associate compounds to biological genomic space. This enabled us to predict efficacy of compounds in cMap and LINCS against 181 databases of diseases extracted from GEO. 18/30 of top drugs predicted for leukemia (e.g. Leflunomide and Etoposide) and breast cancer (e.g. Tamoxifen a...
متن کامل