Mechanical manipulation of chemical structure: Molform computation and substructure searching of organic structures by the use of cipherdirected, extended and random matrices

Dyson, Gèorge; Cossum, W. E.; Lynch, Michael; Morgan, Howard L.

doi:10.1016/0020-0271(63)90011-1

Cited by 12 publications

(17 citation statements)

References 5 publications

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“…3 Many of the early papers in this journal came from CAS, which had decided at the start of the 1960s to build a fully computerized database to support its abstracting, indexing, and publishing operations. 12,22 Although an alternative type of representation of chemical structure, called a linear notation, had already been discussed in the literature, 23,24 the decision was taken to base the new CAS Registry System on connection tables. A key requirement here was the ability to provide an unambiguous and unique connection table for each molecule, a requirement that was met with the development of the Morgan algorithm.…”

Section: Early Daysmentioning

confidence: 99%

Chemoinformatics: a history

Willett

2011

WIREs Comput Mol Sci

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This paper gives a brief history of the development of chemoinformatics since the first studies in the late 1950s and early 1960s of methods for searching databases of chemical molecules and for predicting their biological and chemical properties. Topics, and associated key papers, that are discussed include: structure, substructure, and similarity searching; the processing of generic chemical structures and of chemical reactions; chemical expert systems; the identification of qualitative and quantitative structure–activity relationships in both two and three dimensions; pharmacophore analysis; ligand–protein docking; molecular diversity analysis; and drug-likeness studies. Brief mention is also made of other important areas such as computer-assisted synthesis design and computer-assisted structure elucidation. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 46-56 DOI: 10.1002/wcms.

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Section: Early Daysmentioning

confidence: 99%

Chemoinformatics: a history

Willett

2011

WIREs Comput Mol Sci

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“…This application of the Markush codes generates 21 12.12.12.13.10.12.0.0.12/0.0.0.0.0.0.0.0.12/ 0.0.0.0.0.0.0.0.12/0/0.0.0.12/0/0/0/0.0.12/0/0.12/0.12 X) TQLI 6 ≡ (M/J/O.C.H.C. 14 13.12.0.12.0.12.0.0.0.12.0.0.0.0.12/ 0.12.0.12.0.12.0.0.0.12.0.0.0.12/ 0.0.0.0.0.12.0.0.0.12/0/0/0.0.0.12/0/0/0/0/0/0/10 X) TQLI REQ0 ≡ (M SC /J SC /t/h/577577577e D) with MCHOIC ≡ 6/0/3/0/3/0/3; MKERNE ≡ 3/1/3/1 OKDATA ≡ 2/r/s; and MREPET ≡ 3/0/-7/1/1/-7/-1/0/-7/1 IV.2. Chemical Formulas.…”

Section: Illustrationsunclassified

“…Solutions for (i) have included the use of Line-Formula or Chemical Notational Systems, [3][4][5][6][7][8][9] atom connectivity matrixes, [10][11][12][13][14][15] and graphical/topological methods. [16][17][18][19][20][21][22][23][24][25][26][27] The early work of Morgan 28 is the basis for many National Compound Registry applications.…”

Section: Introductionmentioning

confidence: 99%

“…The linear normal forms for the information representations of derivatives of aldehydes in Hydrochloric Acid solutions (IR 1 , IR 2 , and IR 3 ) have been given in subsection 1.4.1.Example 3. RetrieVal -Markush OVerride Codes (MODE)0): List all compounds with up to nine atoms or moieties that contain the skeletal chain C14 W 2 .CHY.HZ attached to a hydrogen atom or an alkyl chain with up to four carbon atoms. W is D, F, Cl, or Br; Y is O or S; and Z is any atom like Cl or moiety like ClO.The Markush override codes generate the following normalized information path descriptions.all with OKDATA ≡ (5((-2/O/S),2(-4/D/F/Cl/Br))).…”

mentioning

confidence: 99%

“…TQLI 1 ≡ (M/J/O.C.C 14. H.H.H.H.Cl.H/ 13.12.12.0.0.0.0.11/0.0.12/0.0.12/0.12/0/0/0/10 X)TQLI 2 ≡ (M/J/H.H.H.H.H.C.…”

mentioning

confidence: 99%

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