US 12,283,350 B2
Computer implemented method and system for small molecule drug discovery
Vid Stojevic, London (GB); David Wright, London (GB); and Jarvist Moore Frost, London (GB)
Assigned to KUANO LTD., London (GB)
Filed by KUANO LTD., London (GB)
Filed on Sep. 11, 2023, as Appl. No. 18/464,705.
Application 18/464,705 is a continuation of application No. 18/023,595, previously published as PCT/GB2021/052214, filed on Aug. 26, 2021.
Claims priority of application No. 2013419 (GB), filed on Aug. 27, 2020.
Prior Publication US 2023/0420069 A1, Dec. 28, 2023
Int. Cl. G01N 33/48 (2006.01); G01N 33/50 (2006.01); G16B 5/00 (2019.01); G16B 15/30 (2019.01); G16B 40/20 (2019.01)
CPC G16B 5/00 (2019.02) [G16B 15/30 (2019.02); G16B 40/20 (2019.02)] 27 Claims
OG exemplary drawing
 
1. A small molecule drug discovery method comprising the steps of:
(a) generating data representing a transition state occurring within a specific enzyme and a substrate reaction, using quantum mechanics and molecular dynamics based simulation of the specific enzyme and substrate reaction, running on a computer-implemented simulation engine, in which the data representing the transition state further includes a description of the quantum chemical properties of the specific enzyme and the substrate in the transition state;
(b) storing the data representing the transition state (‘the quantum pharmacophore’) in a memory;
(c) passing the quantum pharmacophore into a computer-implemented machine learning engine configured to generate data defining transition state analogues, in which transition state analogues are small molecules that enable the specific enzyme to enter its transition state; and
in which the computer-implemented machine learning engine is a generative ML system configured to optimise a cost function; and
in which the cost function reflects a similarity of each generated transition state analogue to the quantum pharmacophore, in which the similarity is assessed in terms of one or more of the following molecular properties: distribution of charges or Van der Waals dispersion or tensor network like description of the transition state or properties assessed via wetlab assays and feedback loops.