PMID- 24627802
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20140317
LR  - 20211022
IS  - 2046-1402 (Print)
IS  - 2046-1402 (Electronic)
IS  - 2046-1402 (Linking)
VI  - 3
DP  - 2014
TI  - Matched molecular pair-based data sets for computer-aided medicinal chemistry.
PG  - 36
LID - 10.12688/f1000research.3-36.v2 [doi]
LID - 36
AB  - Matched molecular pairs (MMPs) are widely used in medicinal chemistry to study 
      changes in compound properties including biological activity, which are 
      associated with well-defined structural modifications. Herein we describe 
      up-to-date versions of three MMP-based data sets that have originated from 
      in-house research projects. These data sets include activity cliffs, 
      structure-activity relationship (SAR) transfer series, and second generation MMPs 
      based upon retrosynthetic rules. The data sets have in common that they have been 
      derived from compounds included in the ChEMBL database (release 17) for which 
      high-confidence activity data are available. Thus, the activity data associated 
      with MMP-based activity cliffs, SAR transfer series, and retrosynthetic MMPs 
      cover the entire spectrum of current pharmaceutical targets. Our data sets are 
      made freely available to the scientific community.
FAU - Hu, Ye
AU  - Hu Y
AD  - Department of Life Science Informatics,B-IT, LIMES Program Unit Chemical Biology 
      and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universitat, Bonn, 
      D-53113, Germany.
FAU - de la Vega de Leon, Antonio
AU  - de la Vega de Leon A
AD  - Department of Life Science Informatics,B-IT, LIMES Program Unit Chemical Biology 
      and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universitat, Bonn, 
      D-53113, Germany.
FAU - Zhang, Bijun
AU  - Zhang B
AD  - Department of Life Science Informatics,B-IT, LIMES Program Unit Chemical Biology 
      and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universitat, Bonn, 
      D-53113, Germany.
FAU - Bajorath, Jurgen
AU  - Bajorath J
AD  - Department of Life Science Informatics,B-IT, LIMES Program Unit Chemical Biology 
      and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universitat, Bonn, 
      D-53113, Germany.
LA  - eng
PT  - Journal Article
DEP - 20140204
PL  - England
TA  - F1000Res
JT  - F1000Research
JID - 101594320
PMC - PMC3945766
COIS- Competing interests: No competing interests were disclosed.
EDAT- 2014/03/15 06:00
MHDA- 2014/03/15 06:01
PMCR- 2014/02/21
CRDT- 2014/03/18 06:00
PHST- 2014/02/20 00:00 [accepted]
PHST- 2014/03/18 06:00 [entrez]
PHST- 2014/03/15 06:00 [pubmed]
PHST- 2014/03/15 06:01 [medline]
PHST- 2014/02/21 00:00 [pmc-release]
AID - 10.12688/f1000research.3-36.v2 [doi]
PST - epublish
SO  - F1000Res. 2014 Feb 4;3:36. doi: 10.12688/f1000research.3-36.v2. eCollection 2014.