This proposal builds a new generation of software that provides fast, reliable information to chemists for combinatorial chemistry, library design, high throughput screening, lead optimization, docking, and scoring. The software will let a lab member easily analyze conformations through direct manipulation with a physically realistic model and discover similarities through fast superposition based on steric and electrostatic fit. The proposal builds fast 2D to 3D conversion of small molecule drawings and databases. The software will allow interactive docking of flexible ligands in flexible receptors. Binding affinity will be measured based on several metrics and visualized through 3D graphics, plots, and spreadsheets. The desktop systems will also be streamlined for high throughput screening and docking of databases.

Proposed Commercial Applications

This work builds desktop software for chemists and workstation-based tools for modelers. It will directly produce commercial software for medicinal, organic, and combinatorial chemists. It will develop the foundation for library design, 3D database query, and education products.

Agency
National Institute of Health (NIH)
Institute
National Institute of General Medical Sciences (NIGMS)
Type
Small Business Innovation Research Grants (SBIR) - Phase II (R44)
Project #
2R44GM052222-02
Application #
2422482
Study Section
Special Emphasis Panel (ZRG3-SSS-6 (18))
Project Start
1995-09-01
Project End
1999-08-31
Budget Start
1997-09-01
Budget End
1998-08-31
Support Year
2
Fiscal Year
1997
Total Cost
Indirect Cost
Name
Interactive Simulations
Department
Type
DUNS #
City
San Diego
State
CA
Country
United States
Zip Code
92121