PMID- 20121045
OWN - NLM
STAT- MEDLINE
DCOM- 20100628
LR  - 20220409
IS  - 1549-960X (Electronic)
IS  - 1549-9596 (Linking)
VI  - 50
IP  - 3
DP  - 2010 Mar 22
TI  - Computationally efficient algorithm to identify matched molecular pairs (MMPs) in 
      large data sets.
PG  - 339-48
LID - 10.1021/ci900450m [doi]
AB  - Modern drug discovery organizations generate large volumes of SAR data. A 
      promising methodology that can be used to mine this chemical data to identify 
      novel structure-activity relationships is the matched molecular pair (MMP) 
      methodology. However, before the full potential of the MMP methodology can be 
      utilized, a MMP identification method that is capable of identifying all MMPs in 
      large chemical data sets on modest computational hardware is required. In this 
      paper we report an algorithm that is capable of systematically generating all 
      MMPs in chemical data sets. Additionally, the algorithm is computationally 
      efficient enough to be applied on large data sets. As an example the algorithm 
      was used to identify the MMPs in the approximately 300k NIH MLSMR set. The 
      algorithm identified approximately 5.3 million matched molecular pairs in the 
      set. These pairs cover approximately 2.6 million unique molecular 
      transformations.
FAU - Hussain, Jameed
AU  - Hussain J
AD  - Computational & Structural Chemistry, GlaxoSmithKline, Medicines Research Centre, 
      Gunnels Wood Road, Stevenage, Hertfordshire, U.K. jameed.x.hussain@gsk.com
FAU - Rea, Ceara
AU  - Rea C
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Inf Model
JT  - Journal of chemical information and modeling
JID - 101230060
SB  - IM
MH  - *Algorithms
MH  - *Databases, Factual
MH  - Drug Discovery/*methods
MH  - Structure-Activity Relationship
EDAT- 2010/02/04 06:00
MHDA- 2010/06/29 06:00
CRDT- 2010/02/04 06:00
PHST- 2010/02/04 06:00 [entrez]
PHST- 2010/02/04 06:00 [pubmed]
PHST- 2010/06/29 06:00 [medline]
AID - 10.1021/ci900450m [doi]
PST - ppublish
SO  - J Chem Inf Model. 2010 Mar 22;50(3):339-48. doi: 10.1021/ci900450m.