Computer-Generated Substructure Codes (Bit Screens)

Granito, Charles E.; Becker, G. Thomas; Roberts, Scott; Wiswesser, William J.; Windlinx, Kurt J.

doi:10.1021/c160041a014

Cited by 14 publications

(11 citation statements)

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“…Search screens (32) have been extracted from the WLNs, and, when applied at the set level, can expedite searches made with small computers. For most of the newer machines, computation time is so cheap that the flexibility of searching by SMILES or by connection table is easily justified.…”

Section: Structure-activity Banks: Biological and Physicochemicalmentioning

confidence: 99%

Parameter and structure-activity data bases: management for maximum utility.

Leo¹

1985

Environ Health Perspect

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Quantitative structive-activity relationships (QSAR) in the fields of medicinal chemistry, pesticide science, biochemistry and toxicology are being published at an ever increasing rate. In addition to these biological correlation equations, thousands of such equations have been published for all kinds of organic reactions. There is a great need to develop a computerized system to enable one to make comparisons and to draw generalizations about the effects of structure on chemical and biological activity. A proposal is made for a systematic approach to this problem based on the physicochemical properties of organic compounds.

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Section: Structure-activity Banks: Biological and Physicochemicalmentioning

confidence: 99%

Parameter and structure-activity data bases: management for maximum utility.

Leo¹

1985

Environ Health Perspect

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“…The methods for entering the structure of the test compounds and their storage and retrieval have been discussed above and apply to both biological and physicochemical data bases. Search screens (32) have been extracted from the WLNs, and, when applied at the set level, can expedite searches made with small computers. For most of the newer machines, computation time is so cheap that the flexibility of searching by SMILES or by connection table is easily justified.…”

Section: Structure-activity Banks: Biological and Physicochemicalmentioning

confidence: 99%

Parameter and Structure-Activity Data Bases: Management for Maximum Utility

Leo¹

1985

Environmental Health Perspectives

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“…34 Bit screens have been developed to improve the economics of retrospective substructure searching of the ICRS tapes. 35 Another by-product is the preparation of a permuted monthly index with WLN called the Chemical Substructure Index. The monthly issues are cumulated annually.36…”

Section: "3mentioning

confidence: 99%