US 10,891,277 B2
Iterative widening search for designing chemical compounds
Adi Ionel Botea, Dublin (IE); Beat Buesser, Dublin (IE); Bei Chen, Dublin (IE); and Akihiro Kishimoto, Dublin (IE)
Assigned to INTERNATIONAL BUSINESS MACHINES CORPORATION, Armonk, NY (US)
Filed by International Business Machines Corporation, Armonk, NY (US)
Filed on Dec. 14, 2017, as Appl. No. 15/842,113.
Application 15/842,113 is a continuation of application No. 15/446,786, filed on Mar. 1, 2017, granted, now 10,430,395.
Prior Publication US 2018/0253454 A1, Sep. 6, 2018
This patent is subject to a terminal disclaimer.
Int. Cl. G06F 16/00 (2019.01); G06F 16/21 (2019.01); G06F 16/2455 (2019.01); G16C 20/40 (2019.01); G16C 20/50 (2019.01); G16C 20/70 (2019.01)
CPC G06F 16/217 (2019.01) [G06F 16/2455 (2019.01); G16C 20/40 (2019.02); G16C 20/50 (2019.02); G16C 20/70 (2019.02)] 11 Claims
OG exemplary drawing
 
1. A computer-implemented method, comprising:
receiving, by a system operatively coupled to a processor, an input that defines a chemical compound, wherein the input specifies a constrained structure portion of a first chemical compound that is not modifiable, and a first unconstrained structure portion of the first chemical compound that is modifiable; and
determining, by the system, a second unconstrained structure portion to replace the first unconstrained structure portion of the first chemical compound based on a determination that the second unconstrained structure portion satisfies a defined condition related to a difference between the first unconstrained structure portion and the second unconstrained structure portion, and preserves a functional property of the chemical compound.