Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 50, Issue 3, Pages 339-348Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci900450m
Keywords
-
Ask authors/readers for more resources
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 similar to 300k NIH MLSMR set. The algorithm identified similar to 5.3 million matched molecular pairs in the set. These pairs cover similar to 2.6 million unique molecular transformations.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available