Analysis of structural characteristics of chemical compounds in a large computer-based file. Part I. Non-cyclic fragments

Adamson, G. W.; Lynch, Michael; Town, William G.

doi:10.1039/j39700000990

Cited by 26 publications

(14 citation statements)

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“…First, before computationally considering the specific properties of the genotypic representations, conceptually, a chemist would look for easily identified, superficial features. 41 If well-selected, this should reduce the runtime of the software significantly. The key notion is to label independent properties that will cover the widest possible range and that will be computationally easy to compare.…”

Section: ■ Methodsmentioning

confidence: 99%

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Customizable Generation of Synthetically Accessible, Local Chemical Subspaces

Pottel

Moitessier

2017

J. Chem. Inf. Model.

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Screening large libraries of chemicals has been an efficient strategy to discover bioactive compounds; however a portion of the potential for success is limited to the available libraries. Synergizing combinatorial and computational chemistries has emerged as a time-efficient strategy to explore the chemical space more widely. Ideally, streamlining the evaluation process for larger, feasible chemical libraries would become commonplace. Thus, combinatorial tools and, for example, docking methods would be integrated to identify novel bioactive entities. The idea is simple in nature, but much more complex in practice; combinatorial chemistry is more than the coupling of chemicals into products: synthetic feasibility includes chemoselectivity, stereoselectivity, protecting group chemistry, and chemical availability which must all be considered for combinatorial library design. In addition, intuitive interfaces and simple user manipulation is key for optimal use of such tools by organic chemists-crucial for the integration of such software in medicinal chemistry laboratories. We present herein Finders and React2D-integrated into the Virtual Chemist platform, a modular software suite. This approach enhances virtual combinatorial chemistry by identifying available chemicals compatible with a user-defined chemical transformation and by carrying out the reaction leading to libraries of realistic, synthetically accessible chemicals-all with a completely automated, black-box, and efficient design. We demonstrate its utility by generating ∼40 million synthetically accessible, stereochemically accurate compounds from a single library of 100 000 purchasable molecules and 56 well-characterized chemical reactions.

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Section: ■ Methodsmentioning

confidence: 99%

“…A computer should replicate these efficiencies. First, before computationally considering the specific properties of the genotypic representations, conceptually, a chemist would look for easily identified, superficial features . If well-selected, this should reduce the runtime of the software significantly.…”

Section: Methodsmentioning

confidence: 99%

Customizable Generation of Synthetically Accessible, Local Chemical Subspaces

Pottel

Moitessier

2017

J. Chem. Inf. Model.

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“…It suggested that, in general, characteristics of molecules which were infrequent should be summarized, while those characteristics which were frequent needed to be described in greater detail. The investigations, published as a series of papers [6][7][8][9][10][11][12][13]25,39], examined and evaluated families of small fragments, centred on atoms, bonds and rings, for their effectiveness in screen searches. Thus, taking the case of carbon atoms, for instance, a hierarchy of atom-centred fragment types can be established, where the carbon atom is split, first according to the number of its attachments, next according to the bond orders of these attachments, and further according to the values of the attached atoms, etc.…”

Section: Automatic Indexing Of Chemical Reactionsmentioning

confidence: 99%

Information retrieval research in the Department of Information Studies, University of Sheffield: 1965-1985

Lynch

Willett

1987

Journal of Information Science

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This paper discusses research which was carried out at the Department of Information Studies, University of Sheffield in the period 1965 to 1985 into storage and retrieval techniques for databases of textual and chemical structure data. The research includes the development of methods for the automatic production of printed subject indexes and for the indexing and retrieval of chemical structures and chemical reactions, the variety generation method for the analysis, characterization and storage of data in a range of types of textual database, the prediction of biological activity in chemical compounds, and the design of document retrieval systems.the textual context [47]. In large part, these similarities of application arise from the frequency distributions underlying these two types of data, a factor which has become clear from the studies described in Sections 4 and 5 of tlus paper. This

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“…The bond-centred fragments Augmented Pairs and Bonded Pairs are described by Crowe, Lynch & Town (1970). A further fragment Octuplets is introduced.…”

Section: Bond-centred Fragmentsmentioning

confidence: 99%

Imputing Molecular Properties

Laurence

1987

The Statistician

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Four basic imputation procedures are applied to seven sets of molecular structure-property data to determine their effectiveness in imputing unknown properties. The procedures are assessed using a jacknife approach, comparing the observed and imputed properties. Multiple Regression generally produces the most accurate imputed properties, surpassing the linear regression and matching procedures, and the clustering algorithms implemented by Willett (1982).

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Analysis of structural characteristics of chemical compounds in a large computer-based file. Part I. Non-cyclic fragments

Cited by 26 publications

References 0 publications

Customizable Generation of Synthetically Accessible, Local Chemical Subspaces

Customizable Generation of Synthetically Accessible, Local Chemical Subspaces

Information retrieval research in the Department of Information Studies, University of Sheffield: 1965-1985

Imputing Molecular Properties

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