Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited - Wikidata - wikimedia - TriplyDB

Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited

Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited

http://www.wikidata.org/entity/Q27783587

about

InChI, the IUPAC International Chemical Identifier Scientific Lenses to Support Multiple Views over Linked Chemistry Data Chemoinformatics: Achievements and Challenges, a Personal View JChemPaint - Using the Collaborative Forces of the Internet to Develop a Free Editor for 2D Chemical Structures EC-BLAST: a tool to automatically search and compare enzyme reactions Processing CML conventions in Java DrugCentral: online drug compendium Incorporating Commercial and Private Data into an Open Linked Data Platform for Drug Discovery Chemozart: a web-based 3D molecular structure editor and visualizer platform Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data Ambiguity of non-systematic chemical identifiers within and between small-molecule databases BCL::Conf: small molecule conformational sampling using a knowledge based rotamer library PubChem atom environments Many InChIs and quite some feat Identification of "known unknowns" utilizing accurate mass data and ChemSpider Functional group and substructure searching as a tool in metabolomics Combining machine learning systems and multiple docking simulation packages to improve docking prediction reliability for network pharmacology A Novel Small-Molecule Inhibitor Targeting CREB-CBP Complex Possesses Anti-Cancer Effects along with Cell Cycle Regulation, Autophagy Suppression and Endoplasmic Reticulum Stress Updates in Rhea - an expert curated resource of biochemical reactions Computing stoichiometric molecular composition from crystal structures ChEMBL web services: streamlining access to drug discovery data and utilities Chemical entity recognition in patents by combining dictionary-based and statistical approaches The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching On InChI and evaluating the quality of cross-reference links A complete small molecule dataset from the protein data bank.chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery.The centroidal algorithm in molecular similarity and diversity calculations on confidential datasets.A Java chemical structure editor supporting the Modular Chemical Descriptor Language (MCDL).Scaffold diversity of natural products: inspiration for combinatorial library design.Identification of small molecule inhibitors of Interleukin-18.Development and in silico evaluation of large-scale metabolite identification methods using functional group detection for metabolomics.ToxML, a data exchange standard with content controlled vocabulary used to build better (Q)SAR models.Small-Molecule Library Subset Screening as an Aid for Accelerating Lead Identification.Updates in Rhea--a manually curated resource of biochemical reactions.PUG-SOAP and PUG-REST: web services for programmatic access to chemical information in PubChem.Rhea--a manually curated resource of biochemical reactions Connecting proteins with drug-like compounds: Open source drug discovery workflows with BindingDB and KNIME.Ambit-Tautomer: An Open Source Tool for Tautomer Generation.Large-scale virtual screening on public cloud resources with Apache Spark Characterisation of data resources for in silico modelling: benchmark datasets for ADME properties.

P2860

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P2860

Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited

http://www.wikidata.org/entity/Q27783587

description

1992 nî lūn-bûn

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1992 թուականի Մայիսին հրատարակուած գիտական յօդուած

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1992 թվականի մայիսին հրատարակված գիտական հոդված

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1992年の論文

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1992年論文

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1992年論文

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1992年論文

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1992年論文

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1992年論文

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1992年论文

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Description of several chemica ...... ed at Molecular Design Limited

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Description of several chemica ...... ed at Molecular Design Limited

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Description of several chemica ...... ed at Molecular Design Limited

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type

label

Description of several chemica ...... ed at Molecular Design Limited

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Description of several chemica ...... ed at Molecular Design Limited

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Description of several chemica ...... ed at Molecular Design Limited

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Description of several chemica ...... ed at Molecular Design Limited

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Description of several chemica ...... ed at Molecular Design Limited

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Description of several chemica ...... ed at Molecular Design Limited

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P1433

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P3181

P356

P1433

Journal of Chemical Information and Modeling

P1476

Description of several chemica ...... ed at Molecular Design Limited

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P2093

Ann K. I. Gushurst

http://www.w3.org/2001/XMLSchema#string

Arthur Dalby

http://www.w3.org/2001/XMLSchema#string

Burton A. Leland

http://www.w3.org/2001/XMLSchema#string

David L. Grier

http://www.w3.org/2001/XMLSchema#string

James G. Nourse

http://www.w3.org/2001/XMLSchema#string

John Laufer

http://www.w3.org/2001/XMLSchema#string

W. Douglas Hounshell

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P304

244-255

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P31

scholarly article

P3181

2663736

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P356

10.1021/CI00007A012

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P433

3

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P478

32

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P577

1992-05-01T00:00:00Z

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P921

molecular design