COMPUTER-ASSISTED MODELING FOR TREATMENT DESIGN

摘要

Some embodiments include a computer-assisted method of biomedical treatment design. For example, a computer system can select a compound model associated with a candidate compound that is structured to bind to a biological target to modulate the biological target into achieving a therapeutic effect. The computer system can then identify a structural feature in the compound model as a hinge region that connects domains in the candidate compound. The computer system then determines a mutation process to introduce a mutation at the hinge region such that the mutation activates the candidate compound. The computer system then generates an updated compound model based on the mutation added to the candidate compound to present in a treatment design interface.

主权项

1. A computer-assisted method for designing biomedical treatment, comprising:
selecting a compound model associated with a candidate compound that is structured to bind to a biological target to modulate the biological target into achieving a therapeutic effect; identifying a structural feature in the compound model as a hinge region that connects domains in the candidate compound; determining a mutation process to introduce a mutation at the hinge region such that the mutation activates the candidate compound, wherein said determining is by matching the structural feature against a hinge region database storing at least an association between the mutation process and the structural feature; generating an updated compound model based on the mutation added to the candidate compound to present in a treatment design interface; and presenting the updated compound model as a lead candidate compound for a biomedical treatment.