PubChem3D

Monday, October 24, 2011 — Poster Session I
Noon – 2:00 p.m.	Natcher Conference Center	NLM	BIOINFO-9

Authors

• S Kim
• BE Evan
• SH Bryant

Abstract

PubChem, an open archive for the biological activities of small molecules, offers its contents free of charge to biomedical researchers in both the public and private sectors, facilitating drug discovery and development processes. A goal of the PubChem3D project is to build chemical information resources derived from 3-D molecular structures. Whenever possible, PubChem3D generates a theoretical 3-D conformer ensemble for each of drug-like molecules archived in the PubChem Compound database. These 3-D theoretical conformers are used to pre-compute 3-D neighboring relationships, which allow users to relate similar 3-D molecular structures that may have similar biological function. In this presentation, methodologies for theoretical 3-D conformer generation and 3-D neighboring pre-computation will be described. In addition, its applicability in drug discovery and development process will be demonstrated with a retrospective analysis for a set of known non-steroidal anti-inflammatory drugs (NSAIDs).

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