Chemical Analytics Platform

Virtual computational chemistry laboratory--design and description.

Tetko, I.V.
Gasteiger, J.
Todeschini, R.
Mauri, A.
Livingstone, D.
Ertl, P.
Palyulin, V.
Radchenko, E.
Zefirov, N.S.
Makarenko, A.S.
Tanchuk, V.Y.
Prokopenko, V.V.

January 2005

Internet technology offers an excellent opportunity for the development of tools by the cooperative ...

ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment

Antony Williams (96443)

April 2013

ChemSpider is one of the premier online chemistry resources used by many tens of thousands of che...

Chemsearch: collaborative compound libraries with structure-aware browsing

Gaffney, Stephen G
Smaga, Sarah
Schepartz, Alanna
Townsend, Jeffrey P

June 2021

SummaryChemsearch is a cross-platform server application for developing and managing a chemical comp...

3-D-eChem VM: Cheminformatics Research Infrastructure in a Downloadable Virtual Machine

Verhoeven, Stefan (5079080)
Vass, Marton (5250502)
de Esch, Iwan (5250496)
Leurs, Rob (5250517)
Lusher, Scott (5250505)
Vriend, Gerrrit (5250499)
Ritschel, Tina (5250508)
de Graaf, Chris (5250511)
McGuire, Ross (5250514)

May 2018

3D-e-Chem VM is a freely available Virtual Machine (VM) encompassing tools, databases & workflows...

3D-e-Chem/3D-e-Chem-VM: v1.4.4

Stefan Verhoeven
Marton Vass
Albert J. Kooistra
Chris de Graaf
Ross McGuire
Felipe Zapata Ruiz

September 2018

Virtual machine with all software and sample data to run 3D-e-Chem KNIME workflows. Based on Chemic...

3D-e-Chem/3D-e-Chem-VM: v1.4.0

Stefan Verhoeven

March 2017

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows. Based on Chemica...

MyChEMBL: A Virtual Platform for Distributing Cheminformatics Tools and Open Data

Mark Davies
Michał Nowotka
George Papadatos
Francis Atkinson
Gerard J. P. van Westen
Nathan Dedman
Rodrigo Ochoa
John P. Overington

September 2014

MyChEMBL is an open virtual platform which provides a free, secure, standardised and easy to use che...

3D-e-Chem-VM: Cheminformatics Toolbox in a freely available Virtual Machine

Vass, Márton
Verhoeven, Stefan
McGuire, Ross
Kooistra, Albert J.
Ridder, Lars
Ritschel, Tina
de Esch, Iwan
Leurs, Rob
Vriend, Gerrit
de Graaf, Chris

October 2016

The amount of publicly available experimental data in databases such as UniProt, PDB, ChEMBL, and Pu...

1 Preprint for archive; Accepted in Journal of Cheminformatics- 2009 Software platform virtualization in chemistry research and university teaching

Tobias Kind
Tim Leamy
Julie A. Leary
Oliver Fiehn
Tobias Kind
Oliver Fiehn

January 2016

Background: Modern chemistry laboratories operate with a wide range of software applications under d...

Databases and ontologies Advance Access publication November 20, 2013 myChEMBL: a virtual machine implementation of open data and cheminformatics tools

Rodrigo Ochoa
Mark Davies
George Papadatos
Francis Atkinson
John P. Overington
Alfonso Valencia

January 2013

Summary: myChEMBL is a completely open platform, which com-bines public domain bioactivity data with...

Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application.

Hanwell, Marcus D
de Jong, Wibe A
Harris, Christopher J

October 2017

An end-to-end platform for chemical science research has been developed that integrates data from co...

3D-e-Chem/3D-e-Chem-VM: v1.4.1

Stefan Verhoeven
Marton Vass
Albert J. Kooistra
Chris de Graaf
Ross McGuire

November 2017

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows. Based on Chemic...

3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

McGuire, R.
Verhoeven, S.
Vass, M.
Vriend, G.
Esch, I.J. de
Lusher, S.J.
Leurs, R.
Ridder, L.
Kooistra, A.J.
Ritschel, T.
Graaf, C. de

January 2017

Item does not contain fulltext3D-e-Chem-VM is an open source, freely available Virtual Machine ( htt...

Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application

Marcus D. Hanwell
Wibe A. de Jong
Christopher J. Harris

October 2017

Abstract An end-to-end platform for chemical science research has been developed that integrates dat...

Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information.

Sushko, I.
Novotarskyi, S.
Körner, R.
Pandey, A.K.
Rupp, M.
Teetz, W.
Brandmaier, S.
Abdelaziz, A.
Prokopenko, V.V.
Tanchuk, V.Y.
Todeschini, R.
Varnek, A.
Marcou, G.
Ertl, P.
Potemkin, V.
Grishina, M.
Gasteiger, J.
Schwab, C.
Baskin, I.I.
Palyulin, V.A.
Radchenko, E.V.
Welsh, W.J.
Kholodovych, V.
Chekmarev, D.
Cherkasov, A.
Aires-de-Sousa, J.
Zhang, Q.Y.
Bender, A.
Nigsch, F.
Patiny, L.
Williams, A.
Tkachenko, V.
Tetko, I.V.

January 2011

The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify ...

Virtual computational chemistry laboratory--design and description.

Tetko, I.V.
Gasteiger, J.
Todeschini, R.
Mauri, A.
Livingstone, D.
Ertl, P.
Palyulin, V.
Radchenko, E.
Zefirov, N.S.
Makarenko, A.S.
Tanchuk, V.Y.
Prokopenko, V.V.

January 2005

Internet technology offers an excellent opportunity for the development of tools by the cooperative ...

ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment

Antony Williams (96443)

April 2013

ChemSpider is one of the premier online chemistry resources used by many tens of thousands of che...

Chemsearch: collaborative compound libraries with structure-aware browsing

Gaffney, Stephen G
Smaga, Sarah
Schepartz, Alanna
Townsend, Jeffrey P

June 2021

SummaryChemsearch is a cross-platform server application for developing and managing a chemical comp...

3-D-eChem VM: Cheminformatics Research Infrastructure in a Downloadable Virtual Machine

Verhoeven, Stefan (5079080)
Vass, Marton (5250502)
de Esch, Iwan (5250496)
Leurs, Rob (5250517)
Lusher, Scott (5250505)
Vriend, Gerrrit (5250499)
Ritschel, Tina (5250508)
de Graaf, Chris (5250511)
McGuire, Ross (5250514)

May 2018

3D-e-Chem VM is a freely available Virtual Machine (VM) encompassing tools, databases & workflows...

3D-e-Chem/3D-e-Chem-VM: v1.4.4

Stefan Verhoeven
Marton Vass
Albert J. Kooistra
Chris de Graaf
Ross McGuire
Felipe Zapata Ruiz

September 2018

Virtual machine with all software and sample data to run 3D-e-Chem KNIME workflows. Based on Chemic...

3D-e-Chem/3D-e-Chem-VM: v1.4.0

Stefan Verhoeven

March 2017

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows. Based on Chemica...

MyChEMBL: A Virtual Platform for Distributing Cheminformatics Tools and Open Data

Mark Davies
Michał Nowotka
George Papadatos
Francis Atkinson
Gerard J. P. van Westen
Nathan Dedman
Rodrigo Ochoa
John P. Overington

September 2014

MyChEMBL is an open virtual platform which provides a free, secure, standardised and easy to use che...

3D-e-Chem-VM: Cheminformatics Toolbox in a freely available Virtual Machine

Vass, Márton
Verhoeven, Stefan
McGuire, Ross
Kooistra, Albert J.
Ridder, Lars
Ritschel, Tina
de Esch, Iwan
Leurs, Rob
Vriend, Gerrit
de Graaf, Chris

October 2016

The amount of publicly available experimental data in databases such as UniProt, PDB, ChEMBL, and Pu...

1 Preprint for archive; Accepted in Journal of Cheminformatics- 2009 Software platform virtualization in chemistry research and university teaching

Tobias Kind
Tim Leamy
Julie A. Leary
Oliver Fiehn
Tobias Kind
Oliver Fiehn

January 2016

Background: Modern chemistry laboratories operate with a wide range of software applications under d...

Databases and ontologies Advance Access publication November 20, 2013 myChEMBL: a virtual machine implementation of open data and cheminformatics tools

Rodrigo Ochoa
Mark Davies
George Papadatos
Francis Atkinson
John P. Overington
Alfonso Valencia

January 2013

Summary: myChEMBL is a completely open platform, which com-bines public domain bioactivity data with...

Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application.

Hanwell, Marcus D
de Jong, Wibe A
Harris, Christopher J

October 2017

An end-to-end platform for chemical science research has been developed that integrates data from co...

3D-e-Chem/3D-e-Chem-VM: v1.4.1

Stefan Verhoeven
Marton Vass
Albert J. Kooistra
Chris de Graaf
Ross McGuire

November 2017

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows. Based on Chemic...

3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

McGuire, R.
Verhoeven, S.
Vass, M.
Vriend, G.
Esch, I.J. de
Lusher, S.J.
Leurs, R.
Ridder, L.
Kooistra, A.J.
Ritschel, T.
Graaf, C. de

January 2017

Item does not contain fulltext3D-e-Chem-VM is an open source, freely available Virtual Machine ( htt...

Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application

Marcus D. Hanwell
Wibe A. de Jong
Christopher J. Harris

October 2017

Abstract An end-to-end platform for chemical science research has been developed that integrates dat...

Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information.

Sushko, I.
Novotarskyi, S.
Körner, R.
Pandey, A.K.
Rupp, M.
Teetz, W.
Brandmaier, S.
Abdelaziz, A.
Prokopenko, V.V.
Tanchuk, V.Y.
Todeschini, R.
Varnek, A.
Marcou, G.
Ertl, P.
Potemkin, V.
Grishina, M.
Gasteiger, J.
Schwab, C.
Baskin, I.I.
Palyulin, V.A.
Radchenko, E.V.
Welsh, W.J.
Kholodovych, V.
Chekmarev, D.
Cherkasov, A.
Aires-de-Sousa, J.
Zhang, Q.Y.
Bender, A.
Nigsch, F.
Patiny, L.
Williams, A.
Tkachenko, V.
Tetko, I.V.

January 2011

The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify ...

Virtual computational chemistry laboratory--design and description.

Tetko, I.V.
Gasteiger, J.
Todeschini, R.
Mauri, A.
Livingstone, D.
Ertl, P.
Palyulin, V.
Radchenko, E.
Zefirov, N.S.
Makarenko, A.S.
Tanchuk, V.Y.
Prokopenko, V.V.

January 2005

Internet technology offers an excellent opportunity for the development of tools by the cooperative ...

ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment

Antony Williams (96443)

April 2013

ChemSpider is one of the premier online chemistry resources used by many tens of thousands of che...

Chemsearch: collaborative compound libraries with structure-aware browsing

Gaffney, Stephen G
Smaga, Sarah
Schepartz, Alanna
Townsend, Jeffrey P

June 2021

SummaryChemsearch is a cross-platform server application for developing and managing a chemical comp...

Chemical Analytics Platform

Abstract

Extracted data

Chemical Analytics Platform

Abstract

Extracted data

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