we did things like this over a decade ago at SUGEN. i did some stuff like this in the years after SUGEN too, just for fun, but took a completely different approach. the main caveat is that some of the NCI screening data is questionable, so extrapolating from those particular zones would likely be bogus. if anyone is really interested in this stuff, there is a nice 1997 article where NCI reviewed its efforts in
_Science_, volume 275, number 5298, pages 343-349, (DOI: 10.1126/science.275.5298.343)
there is one little statistical typo that i found, and some of the assay conditions for certain cell lines may not have been optimal, but here's the abstract:
An Information-Intensive Approach to the Molecular Pharmacology of Cancer (Weinstein, et al.)
Since 1990, the National Cancer Institute (NCI) has screened more than 60,000 compounds against a panel of 60 human cancer cell lines. The 50-percent growth-inhibitory concentration (GI50) for any single cell line is simply an index of cytotoxicity or cytostasis, but the patterns of 60 such GI50 values encode unexpectedly rich, detailed information on mechanisms of drug action and drug resistance. Each compound's pattern is like a fingerprint, essentially unique among the many billions of distinguishable possibilities. These activity patterns are being used in conjunction with molecular structural features of the tested agents to explore the NCI's database of more than 460,000 compounds, and they are providing insight into potential target molecules and modulators of activity in the 60 cell lines. For example, the information is being used to search for candidate anticancer drugs that are not dependent on intact p53 suppressor gene function for their activity. It remains to be seen how effective this information-intensive strategy will be at generating new clinically active agents.
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we did things like this over a decade ago at SUGEN. i did some stuff like this in the years after SUGEN too, just for fun, but took a completely different approach. the main caveat is that some of the NCI screening data is questionable, so extrapolating from those particular zones would likely be bogus. if anyone is really interested in this stuff, there is a nice 1997 article where NCI reviewed its efforts in _Science_, volume 275, number 5298, pages 343-349, (DOI: 10.1126/science.275.5298.343)
there is one little statistical typo that i found, and some of the assay conditions for certain cell lines may not have been optimal, but here's the abstract:
An Information-Intensive Approach to the Molecular Pharmacology of Cancer (Weinstein, et al.)