EPA Science Inventory

2D-3D MIGRATION OF LARGE CHEMICAL INVENTORIES WITH CONFORMATIONAL MULTIPLICATION. APPLICATION OF THE GENETIC ALGORITHM

Citation:

MEKENYAN, O. G., T. PAVLOV, V. GRANSHAROV, M. TODOROV, P. K. SCHMIEDER, AND G. D. VEITH. 2D-3D MIGRATION OF LARGE CHEMICAL INVENTORIES WITH CONFORMATIONAL MULTIPLICATION. APPLICATION OF THE GENETIC ALGORITHM. Journal of Chemical Information and Modeling. American Chemical Society, Washington, DC, 45:283-292, (2005).

Description:

The applicability of the 3D database in assessing the impact of molecular flexibility on identifying active conformers in QSAR analysis and assessing similarity between chemicals is illustrated

Purpose/Objective:

To examine the applicability of the 3D database in assessing the impact of molecular flexibility on identifying active conformers in QSAR analysis

Record Details:

Record Type: DOCUMENT (JOURNAL/PEER REVIEWED JOURNAL)
Start Date: 02/22/2005
Completion Date: 02/22/2005
Record Last Revised: 11/14/2007
Record Created: 12/19/2006
Record Released: 12/19/2006
OMB Category: Other
Record ID: 161871

Organization:

U.S. ENVIRONMENTAL PROTECTION AGENCY

OFFICE OF RESEARCH AND DEVELOPMENT

NATIONAL HEALTH AND ENVIRONMENTAL EFFECTS RESEARCH LAB

MID-CONTINENT ECOLOGY DIVISION

MOLECULAR & CELLULAR MECHANISMS RESEARCH