GenUI: Interactive and Extensible Open Source Software Platform for De Novo Molecular Generation

ChemRxiv

Abstract

This manuscript describes the development and architecture of the GenUI software platform for integration of molecular generators. The source code for the components of the platform is available in the following repositories: https://github.com/martin-sicho/genui https://github.com/martin-sicho/genui-gui https://github.com/martin-sicho/genui-docker

Authors 4

1. Martin Šícho

   University of Chemistry and Technology, Prague

   Affiliation as printed

   UCT Prague

2. Xuhan Liu corresponding Aachen Drug Discovery and Safety Leiden Academic Centre for Drug Research

   Leiden University

   Affiliation as printed

   Drug Discovery and Safety , Leiden Academic Centre for Drug Research , Einsteinweg 55 , Leiden , The Netherlands

   Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, Leiden, The Netherlands

3. Daniel Svozil

   Czech Academy of Sciences, Institute of Molecular Genetics · National Infrastructure for Chemical Biology · University of Chemistry and Technology, Prague

   Affiliation as printed

   CZ-OPENSCREEN : National Infrastructure for Chemical Biology , Department of Informatics and Chemistry , Faculty of Chemical Technology , University of Chemistry and Technology Prague , Technická 5 , 166 28 , Prague , Czech Republic

   CZ-OPENSCREEN : National Infrastructure for Chemical Biology , Institute of Molecular Genetics of the ASCR , v. v. i. , Vídeňská 1083 , 142 20 Prague 4 , Czech Republic

   CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Institute of Molecular Genetics of the ASCR, v. v. i., Vídeňská 1083, 142 20 Prague 4, Czech Republic

4. Gerard J. P. van Westen Aachen Drug Discovery and Safety Leiden Academic Centre for Drug Research

   Leiden University

   Affiliation as printed

   Drug Discovery and Safety , Leiden Academic Centre for Drug Research , Einsteinweg 55 , Leiden , The Netherlands

   Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, Leiden, The Netherlands