# AutoDock Suite:  High Performance Software Environment for Drug Design (Equipment Supplement)

> **NIH NIH R01** · SCRIPPS RESEARCH INSTITUTE, THE · 2023 · $242,600

## Abstract

[No change in original Project Summary]
Project Summary
Computational docking is an essential tool for drug discovery and design, and it has been essential to the
development of many drugs currently in clinical use. Given the growing availability of experimentally determined
structures with atomic resolution, its application has become among the most important structure-based
methods. The key role played by docking is underscored by the number of publications about it (more than 110k
citations in the last 4 years), and its key role in the development of many drugs currently in clinical use. Despite
being used now routinely by many researchers for decades, there are still many open challenges that need to
be addressed. One of the main ones is the increase of accuracy of the scoring function, which would lower the
number of false positives from virtual screenings, and increase the success rates. The other is the need for more
efficient computing performance to be able to virtually screen not only the very large virtual libraries that have
been developed recently (which can now easily contain even billions of chemicals), but also the new large
macromolecular complexes that are being characterized with cryoEM, as well as homology modeling and de
novo modeling. The combination of these limitations hinders the applicability of docking to these problems. We
are proposing to develop better tools to address these challenges, to improve speed, accuracy, and provide the
capability of navigating through large libraries and macromolecular structures.

## Key facts

- **NIH application ID:** 10799207
- **Project number:** 3R01GM069832-19S1
- **Recipient organization:** SCRIPPS RESEARCH INSTITUTE, THE
- **Principal Investigator:** Stefano Forli
- **Activity code:** R01 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2023
- **Award amount:** $242,600
- **Award type:** 3
- **Project period:** 2004-01-01 → 2026-07-31

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/10799207

## Citation

> US National Institutes of Health, RePORTER application 10799207, AutoDock Suite:  High Performance Software Environment for Drug Design (Equipment Supplement) (3R01GM069832-19S1). Retrieved via AI Analytics 2026-05-24 from https://api.ai-analytics.org/grant/nih/10799207. Licensed CC0.

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