Biological Mechanism Profiling Using an Annotated
Compound Library
Overview
The annotated compound library (ACL), is a collection of 2,036 bioactive
compounds. These compounds were used in a screen with human lung carcinoma
cells (A549) to determine the effect of 12,765 different mechanisms
on tumor cell proliferation. The results of this research, along with
tests performed on other human carcinoma cell lines can be found in
the article linked to in the header, and also in a downloadable .pdf
format available here.
This site is a depository of data used to generate the results described
in the manuscript. The downloads listed below are discussed in the article.
We also provide a link to medline annotations that allow for identification
of biological mechanisms enriched among the active compounds identified
in our screen. The "Global mechanism Extraction" link on the
left allows the user to input a list of compound names and receive back
an automated scoring of all mechanisms in common to those compounds
with links to all abstracts that contain the listed mechanisms. A brief
description of this technique can be found here.
We used this method to identify mechanisms in common to those compounds
that are capable of preventing proliferation of A549 lung carcinoma
cells.
Downloads
Download: Molecular descriptors
of all three libraries. (WARNING! This is a 50 MB file that must be
uncompressed!! ) This file lists the value of each of 138 calculated
descriptors for each of the 50,000 compounds in the Chembridge, Comgenex,
and ACL.
Download:
Medline Descriptors generated from searching medline for compounds in
the ACL. This is the dataset that is used to generate our medline results
using our scoring algorithm. Some compound names have been broken into
different families and subclasses either algorithmically or by hand.
These methods are not described here.
