Molecular entity design method

摘要

The invention comprises a method for designing a molecular entity meeting a set of objectives, the method comprising: 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.