Molecular entity design method
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United States of America Patent
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Issued Date -
Oct 27, 2005
app pub date -
Apr 21, 2005
filing date -
Apr 21, 2004
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Abstract
A method for designing a molecular entity meeting a set of objectives. The method includes: a) providing a set of objectives to be met by the molecular entity; b) providing a population of candidates for the molecular entity; c) predicting properties of each candidate of the population using at least one empirical model correlating molecular structure to properties or performance measures; d) scoring the properties or performance measures of each candidate in each objective of the set of objectives; e) Pareto ranking of the candidates according to the scores for each objective; and f) selecting at least one of the candidates based on the ranking.
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