STEERED MOLECULAR DYNAMICS BASED NATIVE POSE AND AFFINITY PREDICTION FOR PROTEIN-LIGAND COMPLEXES FORMED THROUGH CONSTRAINED DOCKING - Patent 4824795

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EP 4 824 795 A1

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(43)	Date of publication:
	21.10.2026 Bulletin 2026/43

(21)	Application number: 24841539.0

(22)	Date of filing: 13.12.2024

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International Patent Classification (IPC):

G16B 15/30^(2019.01)

G16B 20/30^(2019.01)

(52)	Cooperative Patent Classification (CPC):
	G16B 15/30; G16B 20/30

(86)	International application number:
	PCT/US2024/060036

(87)	International publication number:
	WO 2025/128999 (19.06.2025 Gazette 2025/25)

(84)	Designated Contracting States:
	AL AT BE BG CH CY CZ DE DK EE ES FI FR GB GR HR HU IE IS IT LI LT LU LV MC ME MK MT NL NO PL PT RO RS SE SI SK SM TR
	Designated Extension States:
	BA
	Designated Validation States:
	GE KH MA MD TN

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Priority:

15.12.2023 US 202363610967 P

(71)	Applicant: GENENTECH, INC.
	San Francisco, CA 94080-4990 (US)

(72)	Inventors:
	SEEGER, Franziska San Francisco, CA 94080-4990 (US) WATKINS, Andrew, Martin San Francisco, CA 94080-4990 (US) ALBERSTEIN, Robert, Gregory San Francisco, CA 94080-4990 (US) DAVIDSON, Darcy, S. San Francisco, CA 94080-4990 (US)

(74)	Representative: Mewburn Ellis LLP
	Aurora Building Counterslip Bristol BS1 6BX Bristol BS1 6BX (GB)

(54)	STEERED MOLECULAR DYNAMICS BASED NATIVE POSE AND AFFINITY PREDICTION FOR PROTEIN-LIGAND COMPLEXES FORMED THROUGH CONSTRAINED DOCKING