US 2026/0074019 A1 · APPROACHES TO DISCOVERING, ANALYZING, AND SYNTHESIZING COMPOUNDS THROUGH AUTOMATED IN SILICO EXPERIMENTATION

Abstract

Introduced here is an approach to developing molecules and molecule groups via a simulated mutagenesis process that is performed as part of in silico experimentation. Due to its initiation of the simulation based on a known binding interface or predicted binding interface between two structures—whether biological or synthetic—with known sequences, the approach introduced here can accomplish linear iteration of sequences. This can be accomplished whether these sequences relate to proteins, biological amino acids, synthetic amino acids, biological nucleic acids, synthetic nucleic acids, unnatural variants thereof, or any other molecules with a three-dimensional (“3D”) structure to evaluate the thermodynamic binding and affinity of the interaction as individual nucleic acids, amino acids or individual units of a polymer are mutated one at a time.

Claims13

Dependent claims

A computing device comprising:

a processor;
a first module that, when executed by the processor, is configured to generate multiple peptide sequences based on cell type specificity, tissue specificity, or organ specificity, through the use of a first machine learning model that predicts protein-protein interactions;
a second module that, when executed by the processor, is configured to employ a second machine learning model to predict binding interfaces for the multiple peptide sequences;
a third module that, when executed by the processor, is configured to identify a peptide sequence from among the multiple peptide sequences based on an analysis of the predicted binding interfaces and data related to docking capabilities of the multiple peptide sequences;
a fourth module that, when executed by the processor, is configured to enhance one or more properties of a peptide represented by the peptide sequence through simulated mutagenesis of the peptide sequence;
and
a fifth module that, when executed by the processor, is configured to generate instructions for instrumentation that is able to synthesize the mutated peptide sequence of the peptide.

4 more elements

Dependencies are inferred from the claim text.

Approaches to discovering, analyzing, and synthesizing compounds through automated in silico experimentation

Life of this patent

Approaches to discovering, analyzing, and synthesizing compounds through automated in silico experimentation

Life of this patent

Abstract

Claims13