Download Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET

UNIVERSITY OF TURKU
Department of Information Technology
LEGEHAR, ASHENAFI: ADMET and adverse effects predictive modeling based on FDA-approved drugs
Data
Supervised by: Henri Xhaard (Ph.D.), Leo Ghemtio (Ph.D.)
Master thesis, 41 pages, 28 appendix pages
Master’s Degree programme in Bioinformatics
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Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) properties and adverse effects
determine the success of each drug. These factors play an important role in the late-stage failure of
drug candidates and withdrawal of approved drugs from the market. In early drug discovery research,
computational methods along with the integration of large, clean and safe compound data are effective
approaches to minimizing the risk of late-stage attrition and reducing the number of safety issues.
This thesis describes a relational database called Integrated Database of ADMET and Adverse effects
for Predictive Modeling based on FDA approved drug data (IDAAPM). This database is designed to
integrate approved drug data, including drug approval information, ADMET, adverse effects, chemical
structures and molecular descriptors, targets and binding affinity data including their associated
scientific literature references. Moreover, the database is connected to a responsive website interface,
and coupled with a modern data analytic platform (KNIME). Currently, IDAAPM contains FDA approval
applications (19,226), products (31,815), active ingredients (2,505), ADMET properties (1,076), drug
adverse effect pairs (2,472,770), molecular structures (1,629), drug targets (2,220) and drug target
interactions (36,963).
Therefore, IDAAPM is a unique and comprehensive platform that provides safe compound data and
enables the researcher to run a predictive analysis of their compounds of interest in terms of ADMET
and
adverse
effect
properties.
IDAAPM
can
be
accessed
through
a
web
browser
at
http://idaapm.helsinki.fi or a downloaded KNIME workflow at http://idaapm.helsinki.fi/Download.
Keywords: ADMET, Adverse effects, Chemical space, Drug targets interactions,
Database, Data analysis, FDA approved drugs, Predictive modeling