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Demonstration of Machine Biochemorphology Correlation of Antihistaminic Activity and Chemical Structure by Means of the National Research Council Chemical-Biological Coordination Center IBM Punch Cards
Pages 141-154

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From page 141...
... DEMONSTRATION OF MACHINE BIOCHEMORPHOLOGY CORRELATION OF ANTIHISTAMINIC ACTIVITY AND CHEMICAL STRUCTURE BY MEANS OF THE NATIONAL RESEARCH COUNCIL CHEMICAL-BIOLOGICAL COORDINATION CENTER IBM PUNCH CARDS David Fielding Marsh Professor of Pharmacology West Virginia University Morgantown, West Virginia
From page 142...
... For example, some of you know that clinical use of a few of the agents in this discussion is not predicated on their relative activity at all, nor on available published data, and some of the very active compounds are not clinically available for patent or other economic reasons. Obviously, the machines will not have this information.
From page 143...
... Careful examination of the general biological code and the chemical code will help to formulate reasonable questions, but final consultation with the machine operator is advantageous; his experience in handling the cards and the system will often enable him to use shortened or simplified procedures or to point out impractical questions. This is necessary, since the CBCC is accumulating punch cards so rapidly that it will soon require a matter of days or even weeks to make a single sort of all the available cards.
From page 144...
... Do they all have a common chemical feature, such as a methoxy group, a nitrogen atom, a benzene ring, an ethylene chain, or a halogen atom? If any chemical grouping or pair of chemical groupings seems common in the high or moderately active compounds, what is found when the entire groups of compounds in the files is searched for this?
From page 145...
... . Code Designation of Test Organisms Number of Cards Common Name (No test organism given)
From page 146...
... ) Code Designation of Test Organism Number of Cards Common Name A730401 Cavia A7304011 Cavia porcellus 1957' 527, [2484 Guinea pig Guinea pig A7306011 Cricetus f rumentarius 2 Hamster A740101 Homo 4IT 204 Man A7401011 Homo sapiens 158, Man A770101 Lepus 1 Rabbit A7701011 Lepus americanis i 198 Rabbit A770102 Oryctolagus 115 Rabbit A7701021 Oryctolagus cuniculus 81.
From page 147...
... 3, 7 as determined by the guinea pig intestinal strip method. These compounds were taken back to the original data sheets, and as the cause for the multiple listing did not appear obvious from these, the original references were consulted.
From page 148...
... As a total check of all the active and inactive compounds, a table has been constructed of the gl, gll, and gill entries. CORRELATION OF QUANTITATIVE ACTIVITY VERSUS TEST METHOD Number of Common Compounds gl 1 gll 1 gill 1 II 1 1 III 1 5 111 III 1 0 i i i II i Si 3 6 3 6 3 0 3 0 3 1 3 J_ 5 2 5 2 5 0.
From page 149...
... Since there is no overlapping of active compounds, it is impossible to decide if the method is adequate for determining useful antihistaminic activity. As a tentative conclusion, based on the punch cards alone, the guinea pig test methods most commonly used do adequately separate the various chemical compounds, with the most active compounds as determined by one technique being most active by other techniques, and the less active compounds almost always being less active.
From page 150...
... Consulting the name file for the low activity ethylenediamine and ether derivatives did not reveal that any of these relatively inactive agents have a common, public, or trade name, although many of them have serial or laboratory numbers of one kind or another. Since most of the active compounds that are commercially available are of the type Ar-CH2-N-CH2CH2-N(CH3)
From page 151...
... A frequency analysis of the number of carbon atoms versus the relative activity of the CBCC compounds in gl has been made.
From page 152...
... Analysis of these code designations for the gl 9 entries in the chemical code indicates that some type of aliphatic substituted tertiary amine has occurred 29 times, that a pyridine ring has occurred 6 times, pyrimidine 2, ether oxygen 8, alcohol 2, furan 1, benzene or phenyl 12, four carbon atom chain 2, three carbon atom chain 5, two carbon atom chain 11, and one carbon atom methyl or methylene 12. These are the findings one would expect from the visual examination of the data in T
From page 153...
... It has been pointed out that the biological data is limited by lack of use of a universal test procedure for all compounds and that the relationship of effects in man to effects in small animals is limited by lack of published data of experiments in man, although there is no lack of general clinical data. There is good correlation between man and animals in the data available, and the data obtained by one test procedure is generally equivalent to that obtained by other test procedures.
From page 154...
... Such information would be valuable to an investigator, and it is available in most of the modern review articles of the subject. Examination of the finally selected formulas by visual inspection indicated that high activity antihislaminics belong to three classes: a group of ethylenediamine derivatives with specific limitations as to substituents, a group of 2-dialkylaminoethyl ethers with specific limitations as to substituents, and a miscellaneous group of compounds that had no common chemical features.


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