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3D-e-Chem: Structural Cheminformatics Workflows for Computer-Aided Drug Discovery.

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第一作者： Albert J,Kooistra

第一单位： Centre for Molecular and Biomolecular Informatics (CMBI), Radboud University Medical Center (RadboudUMC), Nijmegen, The Netherlands.;Division of Medicinal Chemistry, Faculty of Science, Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), Vrije Universiteit Amsterdam, Amsterdam, The Netherlands.

作者： Albert J,Kooistra ^[1] ; Márton,Vass ^[2] ; Ross,McGuire ^[3] ; Rob,Leurs ^[2] ; Iwan J P,de Esch ^[2] ; Gert,Vriend ^[4] ; Stefan,Verhoeven ^[5] ; Chris,de Graaf ^[2]

作者单位： Centre for Molecular and Biomolecular Informatics (CMBI), Radboud University Medical Center (RadboudUMC), Nijmegen, The Netherlands.;Division of Medicinal Chemistry, Faculty of Science, Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), Vrije Universiteit Amsterdam, Amsterdam, The Netherlands. ^[1] Division of Medicinal Chemistry, Faculty of Science, Amsterdam Institute for Molecules, Medicines and Systems (AIMMS), Vrije Universiteit Amsterdam, Amsterdam, The Netherlands. ^[2] Centre for Molecular and Biomolecular Informatics (CMBI), Radboud University Medical Center (RadboudUMC), Nijmegen, The Netherlands.;BioAxis Research, Pivot Park, Oss, The Netherlands. ^[3] Centre for Molecular and Biomolecular Informatics (CMBI), Radboud University Medical Center (RadboudUMC), Nijmegen, The Netherlands. ^[4] Netherlands eScience Center, Amsterdam, The Netherlands. ^[5]

关键词 KNIME cheminformatics workflows ligand design ligand repurposing target prediction

主题词计算机辅助设计(Computer-Aided Design);药物发现(Drug Discovery);图像处理, 计算机辅助(Image Processing, Computer-Assisted);因特网(Internet);配体(Ligands);分子结构(Molecular Structure);蛋白激酶抑制剂(Protein Kinase Inhibitors)

DOI 10.1002/cmdc.201700754

PMID 29337438

发布时间 2023-11-12

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