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Computer-assisted assessment and selection of active substances comprises environmentally-relevant computerized model for suitability assessment and prediction
Computer-assisted assessment and selection of active substances comprises environmentally-relevant computerized model for suitability assessment and prediction
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机译：活性物质的计算机辅助评估和选择包括与环境相关的计算机化模型，用于适宜性评估和预测
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摘要
Required interaction with a first measurement environment is analyzed and a substance-related computerized model is formed for suitable representation. Using this model, which is internal to the computer, assessments and predictions of substance suitabilities are carried out. The procedure is applied especially to previously-overlooked substances. Preferred features: Modeling is effected on the basis of structural or geometric data. Assessment and prediction of substances are carried out using the computer model simultaneously or successively in relation to relevant environmental conditions. From the first computerized model of a substance for a first test environment, predictions for further measurement environments are met. Assessment is carried out with respect to toxicity, carcinogenicity, mutagenicity, effectiveness or physiological aspects. Analysis, modeling, assessment and predictions are carried out repeatedly until an end criterion is reached; this takes place when results of successive analyses deviate to a given extent. The process is used to detect 50-350 substances. Substance preselection takes into account molecular values and data from the data bank, in accordance with relevance determined using the computer model. Preselection is limited to a predetermined search region. This is formed by a data bank of known molecular structures, with data from prior analyses. The search region comprises a data bank of virtual molecular structures. The computer model can be optimized during each cycle. Several programs are used for modeling. On comparing the prediction with a desired result, individual program suitability is determined from the result. New programs are formed automatically; those of low suitability are superseded.
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