# AutoDock Suite:  High Performance Software Environment for Drug Design

> **NIH NIH R01** · SCRIPPS RESEARCH INSTITUTE, THE · 2022 · $523,910

## Abstract

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:** 10367898
- **Project number:** 2R01GM069832-18A1
- **Recipient organization:** SCRIPPS RESEARCH INSTITUTE, THE
- **Principal Investigator:** Stefano Forli
- **Activity code:** R01 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2022
- **Award amount:** $523,910
- **Award type:** 2
- **Project period:** 2004-01-01 → 2026-07-31

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/10367898

## Citation

> US National Institutes of Health, RePORTER application 10367898, AutoDock Suite:  High Performance Software Environment for Drug Design (2R01GM069832-18A1). Retrieved via AI Analytics 2026-05-24 from https://api.ai-analytics.org/grant/nih/10367898. Licensed CC0.

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