Molecular entity design method
OwnerNathan Brown, Benjamin Mckayinventors
Life of this patent
Estimating the term…
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.
Claims4
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 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.
Dependencies are inferred from the claim text.