Machine-learned pharmacology optimization
Aspects of the present disclosure include methods for optimizing pharmacological compound development and methods for optimizing one or more modifications of a compound. Aspects of the present disclosure further include methods for designing treatments for a disease, and methods for designing optimized candidate compounds to treat a disease that causes one or more disease effects. Aspects of the present disclosure further include computer-implemented methods for training a model for pharmacological compound design, and computer-implemented methods for optimizing chemical modification of pharmacological compounds.
1. A method for optimizing pharmacological compound development, comprising:
a. accessing, for each compound of a plurality of compounds, effect information describing an effect of the compound;
b. iteratively training a machine-learned compound experiment model until a threshold criterion is satisfied by:
i. generating, for each of a plurality of experiments, a corresponding set of compounds to combine together in the experiment using the effect information;
ii. performing, for each of the plurality of experiments, the experiment by applying the corresponding set of compounds in a subject;
iii. determining, for each of the plurality of experiments, a resulting set of effects of the applied set of compounds within the subject;
iv. determining, for each of the plurality of experiments, an association between each effect of the resulting set of effects and a compound of the applied set of compounds to which the effect is attributed; and
v. updating the effect information based on the determined associations between effects and compounds;
vi. wherein the total number of experiments performed while training the compound experiment model is less than a total number of possible combinations of the plurality of compounds.
2. The method of claim 1 , wherein the trained compound experiment model comprises a matrix.
3. The method of claim 1 , wherein the effect is selected from:
a. a biophysical effect selected from:
i. a biological effect,
ii. a chemical effect,
iii. a pharmacological effect,
iv. a pharmacological interaction between the compounds within the subset of compounds,
v. a toxicity to each individual compound or the subset of compounds,
vi. an immune response to each individual compound or the subset of compounds, and
vii. a combination thereof;
b. a synergistic effect between two or more compounds,
c. an antagonistic effect between two or more compounds; and
d. a combination thereof.
4. The method of claim 1 , wherein the corresponding set of compounds is selected from an oligonucleotide-based medicine (OBM), a small molecule, a polypeptide comprising an antibody or an antibody-binding fragment, and a combination thereof.
5. The method of claim 1 , wherein the association comprises quantitative mapping between the effects is the interaction between each of the plurality of compounds that produce a positive or negative biophysical effect on the safety or efficacy of the combined compounds.
6. The method of claim 5 , wherein the interaction is a chemical interaction, a molecular interaction, a toxic interaction, a synergistic or antagonistic interaction, or a combination thereof.
7. The method of claim 1 , wherein the subject is a mammal or a rodent.
8. The method of claim 1 , wherein steps a)-b) are repeated until a threshold criteria is satisfied by the iteratively updated trained compound experiment model based on one or more desired effects.