# Real-time discovery of inhibitors among billion compounds for preview and download

> **NIH NIH R01** · UNIVERSITY OF PITTSBURGH AT PITTSBURGH · 2020 · $310,950

## Abstract

Realtime Discovery of Inhibitors among Billion Compounds for Preview and Download
Current drug discovery collaborations are mainly centered on the high-throughput screening of large
libraries of commercially available or proprietary compounds. This rigid modality is inaccessible to
most individual researchers, providing little opportunity for leveraging the large number of small-scale
assays available in biology research labs. On the other hand, in silico screening methods of an
expanding chemical space that is inaccessible to high-throughput approaches are credible and
efficient alternatives for developing novel chemical probes of protein function, yet they are not readily
accessible to biologists. Our ultimate goal is to empower researchers around the world to use their
own in-house small-scale screening assays to validate compounds that they, as experts on their own
targets, rationally designed using structure-based pharmacophore methods and large virtual libraries
of both commercially accessible and novel, chemically accessible, small molecular weight drug-like
compounds that are biased to target protein interactions.
In the previous funding period, we have developed open access structure-based platforms that
successfully potentiate real time iterative exact pharmacophore matching, model modification and fast
database query for a given target. These technologies, AnchorQuery and ZincPharmer, presently
screen over 55 million compounds readily synthesizable by multi-component reaction (MCR) or
commercially available at the press of a “click”, supporting drug discovery efforts worldwide. Building
on these robust platforms, we plan to improve and significantly expand the design capabilities of our
tools for rational drug design. Specifically, our aims are to: (a) expand the chemical space and targets
covered by our libraries with novel MCR-accessible virtual compounds biased to target protein-protein
and protein-RNA/DNA interactions, as well as natural products; (b) develop new virtual screening
technologies for disrupting protein-RNA/DNA interactions and for leveraging natural product
chemistry; (c) develop a new in silico hit-to-lead optimization tool to perform on the fly virtual structure
activity relationship analysis of a billion size MCR chemical space; (d) improve the ranking,
optimization and other analytical capabilities of our virtual screening technology; and (e) actively
engage worldwide research groups with in vitro and/or in vivo assays with the goal of developing
small molecular weight (ant)agonists. These aims will deliver cutting edge open access, interactive,
user-friendly technologies for virtual screening of billion size libraries for preview and download to any
biomedical researcher in the world.

## Key facts

- **NIH application ID:** 9878873
- **Project number:** 5R01GM097082-08
- **Recipient organization:** UNIVERSITY OF PITTSBURGH AT PITTSBURGH
- **Principal Investigator:** Carlos J. Camacho
- **Activity code:** R01 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2020
- **Award amount:** $310,950
- **Award type:** 5
- **Project period:** 2011-07-15 → 2022-02-28

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/9878873

## Citation

> US National Institutes of Health, RePORTER application 9878873, Real-time discovery of inhibitors among billion compounds for preview and download (5R01GM097082-08). Retrieved via AI Analytics 2026-06-03 from https://api.ai-analytics.org/grant/nih/9878873. Licensed CC0.

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