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. 2011 Apr 27;3(80):80ps16.
doi: 10.1126/scitranslmed.3001862.

The NCGC pharmaceutical collection: a comprehensive resource of clinically approved drugs enabling repurposing and chemical genomics

Ruili Huang  1 , Noel Southall, Yuhong Wang, Adam Yasgar, Paul Shinn, Ajit Jadhav, Dac-Trung Nguyen, Christopher P Austin
Affiliations

The NCGC pharmaceutical collection: a comprehensive resource of clinically approved drugs enabling repurposing and chemical genomics

Ruili Huang et al. Sci Transl Med. .

Abstract

Small-molecule compounds approved for use as drugs may be "repurposed" for new indications and studied to determine the mechanisms of their beneficial and adverse effects. A comprehensive collection of all small-molecule drugs approved for human use would be invaluable for systematic repurposing across human diseases, particularly for rare and neglected diseases, for which the cost and time required for development of a new chemical entity are often prohibitive. Previous efforts to build such a comprehensive collection have been limited by the complexities, redundancies, and semantic inconsistencies of drug naming within and among regulatory agencies worldwide; a lack of clear conceptualization of what constitutes a drug; and a lack of access to physical samples. We report here the creation of a definitive, complete, and nonredundant list of all approved molecular entities as a freely available electronic resource and a physical collection of small molecules amenable to high-throughput screening.

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Figures

Figure 1
Figure 1
The NPC database browser (http://tripod.nih.gov/npc/) provides users with a graphical interface to explore drugs by a number of attributes including, but not limited to, name, structure, approval status, indication and target information. Complex queries implementing concurrent searches by multiple attributes are also available.
Figure 2
Figure 2
Drug: What’s in a name? Definitions of the terms drug product, drug, API and ME and the numbers associated with each term. Record counts include veterinary drugs. Numbers of substances approved only for human use are shown in parentheses.
Figure 3
Figure 3
Workflow for the NPC library construction process. This process is convoluted by the high prevalence of mistakes in the data sources. Octylmethoxycinnamate is shown as a semantic web diagram as an example. In the diagram, each node represents one entry from a data source. Lines represent identity relationships between source nodes, matching either on 1) name 2) CAS or 3) chemical structure. The line in red represents a spurious synonym linkage (Escalol 506) between padimate A and octinoxate.
Figure 4
Figure 4
The composition of NPC by a) regulatory agency, b) supplier type and c) sample cost. If a drug is listed by more than one regulatory agency, it is counted only once following the approval status priority rank: 1. US FDA, 2. UK/Canada/EU/Japan, 3. investigational.
Figure 5
Figure 5
Activities of the NPC screened against approximately 200 assays of targets, pathways, and cellular phenotypes. The heat map, where each row represents a drug and each column an assay, is colored by the drug activity observed (type of concentration response curve produced) such that activation is colored red, inhibition blue, inactive white, and missing data is colored grey. A darker shade of red or blue indicates more conclusive activity (significant concentration response).
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