The document discusses open data about medicines and drugs. It notes that there are over 4,600 known active pharmaceutical ingredients, including about 1,800 that are currently FDA-approved and marketed in the US. DrugCentral is an online resource that contains information on these drugs and their targets, with data on over 667 human proteins and 226 pathogen proteins that FDA-approved drugs act on. The document advocates for making more drug data openly available to further scientific understanding of medicines and discovery efforts.

1. Learning as much as we can about medicines through open data
Tudor Oprea
UNM School of Medicine
6/16/2020
Data.Pub talk
via Zoom
from Albuquerque, NM
http://drugcentral.org
http://pharos.nih.gov
https://newdrugtargets.org/
http://druggablegenome.net/
http://datascience.unm.edu/
 toprea[at]salud.unm.edu 

2. To a chemist or a biologist, a drug is a substance used to perturb a
living system (typically reserved for animals and humans).
To a healthcare practitioner or a patient, a drug is something one
administers to achieve a certain clinical effect.
There are also recreational drugs (different meaning on the street);
some of these are included in DrugCentral
An approved drug caries additional weight, as it was subject to
regulatory oversight by, e.g, FDA or EMA
6/15/20 revision

3. 30% of the elderly (> 65 yo) use 8 or more prescription
drugs daily
The elderly take an average of 18 prescription drugs per year.
Most of us have family that take OTC (over the counter) or Rx
(pescription) drugs
6/15/20 revision

4.  There are 3 main pillars at the root of
successful drug discovery programs.
 Informatics, Data Science and Machine
Learning (“AI” according to the hype
cycle) are successfully used, as follows:
 Diseases: Significant improvements in
EMR processing, nosology, ontology, and
EMR-based ML for Dx & mechanisms
 Targets: Knowledge graph methods,
coupled with ML, for biological discovery,
target selection & validation
 Drugs: From virtual screening to vaccine
design, therapeutic modalities benefit from
predictive methods across the board
 IDG is developing methods applicable to
each of these 3 areas
2/5/20 revision
Diseases image credit: Julie McMurry, Melissa Haendel (OHSU).
All other images credit: Nature Reviews Drug Discovery

5. 2/4/20 revisionR. Santos et al., Nature Rev.Drug Discov. 2017, 16:19-34 link
We curated 667 human genome-derived
proteins and 226 pathogen-derived
biomolecules through which 1,578 US FDA-
approved drugs act.
This set included 1004 orally formulated
drugs as well as 530 injectable drugs
(approved through June 2016).
Data captured in DrugCentral (link)

6. 2/4/20 revisionT. Oprea et al., Nature Rev.Drug Discov. 2018, 17:317-332 link
Haendel M, et al. Nature Rev.Drug Discov. 2020 19:77-78 link

7.  Initially designed to answer “how many drugs are out there”…
 The Two Cultures: what patients and docs call “drugs” (products) vs.
what scientists call “drugs” (active pharmaceutical ingredients)
 Also wanted to know how many drug targets there are……….
8/29/17 revisionOleg Ursu et al., Nucl Acids Res, database issue,2017, doi:10.1093/nar/gkw993

8.  Several online resources
contain important drug
information
 To facilitate data analysis we
have mapping of active
ingredients to most relevant
drug information resources
online.
 Most mappings were done
using generic names and
structure.
 These drug resources provide
information on regulatory
status, publications,
pharmacology, biological
activity profiles, etc.
Oleg Ursu et al., Nucl Acids Res, database issue,2017, doi:10.1093/nar/gkw993 6/15/20 revision

9. Oleg Ursu et al., Nucl Acids Res, database issue,2017, doi:10.1093/nar/gkw993 6/15/20 revision

10.  Total number of active
ingredients: >4600
 This includes API
approved for human
use worldwide, FDA
approved and
discontinued
 ~1800 are currently
marketed and FDA
approved, <450 are
discontinued
Oleg Ursu et al., Nucl Acids Res, database issue,2017, doi:10.1093/nar/gkw993 6/15/20 revision

11.  Rx dominate the
single ingredient
formulations
 OTCs are dominant
in the multiple
ingredient
combinations
Oleg Ursu et al., Nucl Acids Res, database issue,2019, doi: 10.1093/nar/gky963 6/15/20 revision

12. 6/15/20 revisionOleg Ursu et al., Nucl Acids Res, database issue,2019, doi: 10.1093/nar/gky963

13.  There are almost as many
“OTC” as Rx drugs, but with
far less APIs
 Over 5000 drug labels
contain acetaminophen (84
unique API fixed-dose
combinations)
6/15/20 revisionOleg Ursu et al., Nucl Acids Res, database issue,2019, doi: 10.1093/nar/gky963

14. Reckitt Benckiser sells:
 Nurofen Back Pain,
 Nurofen Period Pain
 Nurofen Migraine Pain and
 Nurofen Tension Headache
at twice the price compared to
Nurofen, even though it
contains exactly the same
active ingredient (342mg of
ibuprofen lysine, equivalent to
200mg of ibuprofen).
12/14/15 revision

15.  Only one prescription
drug, hydrochlorotiazide,
among top 10
 Most of the OTCs are in
multiple formulations
and multiple
combinations
Oleg Ursu et al., Nucl Acids Res, database issue,2019, doi: 10.1093/nar/gky963 6/15/20 revision

16. 6/15/20 revision

17. 6/15/20 revision
 Find more at
 http://drugcentral.org/
 Full data downloads available
 http://drugcentral.org/download