(Q27134862)

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Cheminformatics

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scholarly article

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Cheminformatics (English)

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cheminformatics

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Egon Willighagen

2

Department of Bioinformatics - BiGCaT

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4

National Institutes of Health

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7

European Bioinformatics Institute

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8

University College Cork

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5

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Jean-Loup Faulon

6

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John P. Overington

9

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Jörg Kurt Wegner

1

object named as

Joerg Kurt Wegner

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author name string

Joerg Kurt Wegner

1

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Aaron Sterling

3

Iowa State University

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Herman Van Vlijmen

10

Leiden University

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language of work or name

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publication date

1 November 2012

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number of pages

11

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full work available at URL

https://dl.acm.org/doi/pdf/10.1145/2366316.2366334

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Communications of the ACM

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55

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11

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65

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Four-dimensional quantitative structure-activity relationship analysis of a series of interphenylene 7-oxabicycloheptane oxazole thromboxane A2 receptor antagonists

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A comparison of different approaches to Markush structure handling

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970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

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The art and practice of structure-based drug design: A molecular modeling perspective

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Statistical Modeling: The Two Cultures (with comments and a rejoinder by the author)

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Chemoinformatics—an introduction for computer scientists

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PubChem BioAssays as a data source for predictive models

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Chemical Entities of Biological Interest: an update

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Semantic Similarity for Automatic Classification of Chemical Compounds

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A MATHEMATICAL CONTRIBUTION TO STRUCTURE-ACTIVITY STUDIES.

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Randomly Sampling Molecules

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Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients

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OSCAR4: a flexible architecture for chemical text-mining

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Advances in structure elucidation of small molecules using mass spectrometry

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A side effect resource to capture phenotypic effects of drugs

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Development of proteo-chemometrics: a novel technology for the analysis of drug-receptor interactions

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DENDRAL: A case study of the first expert system for scientific hypothesis formation

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Open Babel: An open chemical toolbox

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Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

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Bioclipse 2: a scriptable integration platform for the life sciences

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The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

cites as authority

1 reference

CiteULike CiTO annotations

2022

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

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CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structures

1 reference

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The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service

1 reference

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Sharing chemical information without sharing chemical structure

1 reference

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Foreign language translation of chemical nomenclature by computer

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Substructure mining of GPCR ligands reveals activity-class specific functional groups in an unbiased manner

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Computer-based de novo design of drug-like molecules

1 reference

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A review of electronic laboratory notebooks available in the market today

1 reference

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Systems chemical biology

1 reference

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Handbook of Molecular Descriptors

1 reference

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Identifiers

10.1145/2366316.2366334

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DBLP publication ID

journals/cacm/WegnerSGBFHOOVW12

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DBLP Dataset 2021-01-02

28 January 2021

ResearchGate publication ID

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