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Intelligent Chemical Structure Browser for Drug Discovery and Optimization

Award Number: R44TR002699
ORGANIZATION: NATIONAL CENTER FOR ADVANCING TRANSLATIONAL SCIENCES
OPDIV: NIH
AWARD CLASS: DISCRETIONARY
AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)
PERIOD OF PERFORMANCE START DATE: 02/01/2019
PERIOD OF PERFORMANCE END DATE: 03/31/2023

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Intelligent Chemical Structure Browser for Drug Discovery and Optimization - PROJECT SUMMARY Collaborative Drug Discovery, Inc. (CDD) proposes to develop a novel intelligent data browser that will enable medicinal chemists developing new drug compounds to more efficiently browse and organize experimental data in an intuitive way. The proposed browser will essentially “hyperlink” chemical space and allow chemists to navigate easily among compounds in a chemical lead series following the same pathways that lead from one compound to the next in the mental models that they intuitively map in their heads. Navigating through and extending a lead series to discover the optimal drug candidate to advance into animal studies and clinical trials comprises a critical stage of the drug discovery pipeline: the success of large subsequent investments depends on making the right decision. This stage also especially emphasizes creative and intuitive thinking. Existing software that assists scientists engaged in this task tabulates data in formats that make it difficult to assemble and compare the essential data needed to rapidly explore ideas about how to further optimize promising candidates. Our proposed intelligent browser will support more natural and intuitive workflows. A key enabling innovation for this technology is a methodology that we have developed to organize molecular structures through a partial ordering based on the substructure-superstructure relation as a Hasse diagram. Our semilattice representation provides a machine computable format that can capture the relationships among related chemical entities that a medicinal chemist intuits. Expected key impacts include (1) faster development of lead series into drug candidates, (2) cost savings due to more efficient use of synthesis and assay resources, and most importantly (3) better scientific decisions about which compounds to pursue and advance into the clinical pipeline. Better decisions at this stage in the drug discovery process should increase the probability that drug candidates that are chosen will successfully emerge through the clinical pipeline as FDA approved drugs, and improve the effectiveness and safety profile of those drugs. Even a small increase in these probabilities multiplied by the size of the investments required to take drugs through clinical trials translates into a large value. We have validated this perception of value in preliminary market research with potential pharmaceutical company customers. !


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: 2024 ( Subtotal = $0 )
2024	2022	COLLABORATIVE DRUG DISCOVERY, INC.	1633 BAYSHORE HWY	BURLINGAME	CA	94010	SAN MATEO	USA	National Center for Advancing Translational Sciences	000	3	1/8/2024	NON-COMPETING CONTINUATION	$0
														Subtotal = $0

Issue Date FY: 2022 ( Subtotal = $727,255 )
2022	2022	COLLABORATIVE DRUG DISCOVERY, INC.	1633 BAYSHORE HWY STE 342	BURLINGAME	CA	94010	SAN MATEO	USA	National Center for Advancing Translational Sciences	000	3	4/20/2022	NON-COMPETING CONTINUATION	$727,255
														Subtotal = $727,255

Issue Date FY: 2021 ( Subtotal = $727,255 )
2021	2021	COLLABORATIVE DRUG DISCOVERY, INC.	1633 BAYSHORE HWY STE 342	BURLINGAME	CA	94010	SAN MATEO	USA	National Center for Advancing Translational Sciences	000	2	4/7/2021	COMPETING CONTINUATION	$727,255
2021	2021	COLLABORATIVE DRUG DISCOVERY, INC.	1633 BAYSHORE HWY STE 342	BURLINGAME	CA	94010	SAN MATEO	USA	National Center for Advancing Translational Sciences	001	2	9/21/2021	COMPETING CONTINUATION	$0
														Subtotal = $727,255

Grand Total All Awards = $1,454,510

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Intelligent Chemical Structure Browser for Drug Discovery and Optimization

Award Number: R44TR002699

ORGANIZATION: NATIONAL CENTER FOR ADVANCING TRANSLATIONAL SCIENCES

OPDIV: NIH

AWARD CLASS: DISCRETIONARY

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

PERIOD OF PERFORMANCE START DATE: 02/01/2019

PERIOD OF PERFORMANCE END DATE: 03/31/2023

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