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3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine.
McGuire, Ross; Verhoeven, Stefan; Vass, Márton; Vriend, Gerrit; de Esch, Iwan J P; Lusher, Scott J; Leurs, Rob; Ridder, Lars; Kooistra, Albert J; Ritschel, Tina; de Graaf, Chris.
Afiliación
  • McGuire R; Centre for Molecular and Biomolecular Informatics (CMBI), Radboudumc , 6525 GA Nijmegen, The Netherlands.
  • Verhoeven S; BioAxis Research , Pivot Park, 5349 AE Oss, The Netherlands.
  • Vass M; Netherlands eScience Center , 1098 XG Amsterdam, The Netherlands.
  • Vriend G; Division of Medicinal Chemistry, Faculty of Sciences, Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), Vrije Universiteit Amsterdam , 1081 HZ Amsterdam, The Netherlands.
  • de Esch IJ; Centre for Molecular and Biomolecular Informatics (CMBI), Radboudumc , 6525 GA Nijmegen, The Netherlands.
  • Lusher SJ; Division of Medicinal Chemistry, Faculty of Sciences, Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), Vrije Universiteit Amsterdam , 1081 HZ Amsterdam, The Netherlands.
  • Leurs R; Centre for Molecular and Biomolecular Informatics (CMBI), Radboudumc , 6525 GA Nijmegen, The Netherlands.
  • Ridder L; Netherlands eScience Center , 1098 XG Amsterdam, The Netherlands.
  • Kooistra AJ; Division of Medicinal Chemistry, Faculty of Sciences, Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), Vrije Universiteit Amsterdam , 1081 HZ Amsterdam, The Netherlands.
  • Ritschel T; Netherlands eScience Center , 1098 XG Amsterdam, The Netherlands.
  • de Graaf C; Centre for Molecular and Biomolecular Informatics (CMBI), Radboudumc , 6525 GA Nijmegen, The Netherlands.
J Chem Inf Model ; 57(2): 115-121, 2017 02 27.
Article en En | MEDLINE | ID: mdl-28125221
3D-e-Chem-VM is an open source, freely available Virtual Machine ( http://3d-e-chem.github.io/3D-e-Chem-VM/ ) that integrates cheminformatics and bioinformatics tools for the analysis of protein-ligand interaction data. 3D-e-Chem-VM consists of software libraries, and database and workflow tools that can analyze and combine small molecule and protein structural information in a graphical programming environment. New chemical and biological data analytics tools and workflows have been developed for the efficient exploitation of structural and pharmacological protein-ligand interaction data from proteomewide databases (e.g., ChEMBLdb and PDB), as well as customized information systems focused on, e.g., G protein-coupled receptors (GPCRdb) and protein kinases (KLIFS). The integrated structural cheminformatics research infrastructure compiled in the 3D-e-Chem-VM enables the design of new approaches in virtual ligand screening (Chemdb4VS), ligand-based metabolism prediction (SyGMa), and structure-based protein binding site comparison and bioisosteric replacement for ligand design (KRIPOdb).
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Informática Tipo de estudio: Prognostic_studies Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2017 Tipo del documento: Article País de afiliación: Países Bajos Pais de publicación: Estados Unidos
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Informática Tipo de estudio: Prognostic_studies Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2017 Tipo del documento: Article País de afiliación: Países Bajos Pais de publicación: Estados Unidos