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US 2023/0420069 A1Published application
Computer implemented method and system for small molecule drug discovery
AssigneeKuano Ltd.
InventorsVid STOJEVIC, David WRIGHT, Jarvist Moore FROST
Life of this patent
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Abstract
In a small molecule drug discovery method, a transition state for a specific enzyme is modelled using quantum mechanics and molecular dynamics based simulation of the enzyme and substrate reaction; data defining the transition state (a ‘quantum pharmacophore’) is fed to a machine learning engine configured to generate transition state analogues, such as enzyme inhibitors.
Claims30
A small molecule drug discovery method comprising the steps of:
- (a) generating data representing a transition state for a specific enzyme, using quantum mechanics and molecular dynamics based simulation of the enzyme and substrate reaction, running on a computer-implemented simulation engine;
- (b) storing the data defining the transition state (‘the quantum pharmacophore’) in a memory;
- (c) passing the quantum pharmacophore into a computer-implemented machine learning engine configured to generate transition state analogues, in which transition state analogues are small molecules that enable the enzyme to enter its transition state.
A small molecule drug discovered by a method comprising the steps of:
- (a) generating data representing a transition state for a specific enzyme, using quantum mechanics and molecular dynamics based simulation of the enzyme and substrate reaction, running on a computer-implemented simulation engine;
- (b) storing the data defining the transition state (‘the quantum pharmacophore’) in a memory;
- (c) passing the quantum pharmacophore into a computer-implemented machine learning engine configured to generate transition state analogues, in which transition state analogues are small molecules that enable the enzyme to enter its transition state.
A small molecule drug virtual screening method comprising the steps of:
- (a) generating data representing a transition state for a specific enzyme, using quantum mechanics based simulation of the enzyme and substrate reaction, running on a computer-implemented simulation engine;
- (b) storing the data defining the transition state (‘the quantum pharmacophore’) in a memory;
- (c) passing the quantum pharmacophore into a computer-implemented machine learning engine configured to virtually screen known compounds to identify potential candidates as transition state analogues, in which transition state analogues are small molecules that enable the enzyme to enter its transition state.
Dependencies are inferred from the claim text.