Systems and methods for high throughput compound library creation

A method for identifying a subset of compounds in a plurality of compounds, the method comprising:

• at computer system comprising one or more processors and a memory:
• obtaining, for each respective compound in the plurality of compounds, a corresponding vector, thereby obtaining a corresponding plurality of vectors where the obtaining comprises high throughput screening to measure a plurality of instances in one or more cell context for each compound in the plurality of compounds by imaging each respective instance of the plurality of instances of the cell context, via the high throughput screening, to form a corresponding two-dimensional pixelated image, and wherein the corresponding vector is obtained from a dataset generated from features in the corresponding two-dimensional pixelated image;
• repeating the obtaining for each cell context in a plurality of cell contexts, thereby obtaining for each respective compound in the plurality of compounds, a plurality of vectors;
• combining, for each respective compound in the plurality of compounds, the plurality of vectors for the respective compound to form a combined vector for the respective compound, thereby forming a plurality of combined vectors, each combined vector in the plurality of combined vectors representing a different compound in the plurality of compounds;
• and
• pruning the plurality of compounds to the subset of compounds based on a similarity between respective combined vector pairs in the plurality of combined vectors corresponding to respective compound pairs in the plurality of compounds wherein the subset of compounds comprises a reduced size smart compound library for performing high throughput pharmaceutical drug screening.

A nontransitory computer readable storage medium and one or more computer programs embedded therein for identifying a subset of compounds in a plurality of compounds, the one or more computer programs comprising instructions which, when executed by a computer system, cause the computer system to perform a method comprising:

• obtaining, for each respective compound in the plurality of compounds, a corresponding vector, thereby obtaining a corresponding plurality of vectors, where the obtaining comprises high throughput screening to measure a plurality of instances in one or more cell context for each compound in the plurality of compounds by imaging each respective instance of the plurality of instances of the cell context, via the high throughput screening, to form a corresponding two-dimensional pixelated image, and wherein the corresponding vector is obtained from a dataset generated from features in the corresponding two-dimensional pixelated image;
• repeating the obtaining for each cell context in a plurality of cell contexts, thereby obtaining for each respective compound in the plurality of compounds, a plurality of vectors;
• combining, for each respective compound in the plurality of compounds, the plurality of vectors for the respective compound to form a combined vector for the respective compound, thereby forming a plurality of combined vectors, each combined vector in the plurality of combined vectors representing a different compound in the plurality of compounds;
• and
• pruning the plurality of compounds to the subset of compounds based on a similarity between respective combined vector pairs in the plurality of combined vectors corresponding to respective compound pairs in the plurality of compounds, wherein the subset of compounds comprises a reduced size smart compound library for performing high throughput pharmaceutical drug screening.