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AI Driven Drug Discovery Pipeline for Lead Optimization: from Virtual Screening to Preclinical Validation of Brain-Penetrant AD Therapeutics

Award Number: R01AG098161
ORGANIZATION: NATIONAL INSTITUTE ON AGING
OPDIV: NIH
AWARD CLASS: DISCRETIONARY
AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)
PERIOD OF PERFORMANCE START DATE: 02/01/2026
PERIOD OF PERFORMANCE END DATE: 01/31/2031

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AI Driven Drug Discovery Pipeline for Lead Optimization: from Virtual Screening to Preclinical Validation of Brain-Penetrant AD Therapeutics - Summary In this proposed research, we aim to develop AI-driven virtual screening pipelines to screen billion-scale compound libraries and predict blood-brain barrier (BBB) permeability, which are critical steps for identifying drug-like lead compounds against AD/ADRD targets, as the current computational methods do not adequately address these crucial needs. First, we will incorporate small molecule foundation models, Bayesian ensemble learning, and active learning to accelerate the docking-based virtual screening pipeline, enabling efficient virtual screening of billion-scale compound libraries. Second, we will incorporate Affinity Selection Mass Spectrometry (ASMS)-based screening and advanced AI/Computational tools to enable similarity-based virtual screening (SBVS) for AD/ADRD targets when their ligand-bound structures are not known. Finally, we will construct a large- scale ΔGSolv dataset and take advantage of the dataset to develop AI/ML models that predict Kp,uu and Pgp ER, providing a more nuanced understanding of brain penetration for small-molecule brain penetrant drugs.


Issue Date FY	Funding FY	Legal Entity Name	Legal Entity Address	Legal Entity City	Legal Entity State	Legal Entity Zip Code	Legal Entity COUNTY	Legal Entity COUNTRY	Assistance Listing	Award Code	Budget Year	Action Date	Action Type	Action Amount

Issue Date FY: 2026 ( Subtotal = $1,232,416 )
2026	2026	TRUSTEES OF INDIANA UNIVERSITY	107 S INDIANA AVE	BLOOMINGTON	IN	47405	MONROE	USA	Aging Research	000	1	1/21/2026	NEW	$1,232,416
														Subtotal = $1,232,416

Grand Total All Awards = $1,232,416

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AI Driven Drug Discovery Pipeline for Lead Optimization: from Virtual Screening to Preclinical Validation of Brain-Penetrant AD Therapeutics

Award Number: R01AG098161

ORGANIZATION: NATIONAL INSTITUTE ON AGING

OPDIV: NIH

AWARD CLASS: DISCRETIONARY

AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)

PERIOD OF PERFORMANCE START DATE: 02/01/2026

PERIOD OF PERFORMANCE END DATE: 01/31/2031

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