A comprehensive review of small and large open data sources relevant for rational drug design, covering small molecules, drug targets, ligand design, and many more drug-related aspects.
A comprehensive review of small and large open data sources relevant for rational drug design, covering small molecules, drug targets, ligand design, and many more drug-related aspects.
Antoine Daina is a Senior Scientist at the Molecular Modelling Group of the SIB Swiss Institute of Bioinformatics in charge of methodological developments in the SwissDrugDesign program. Michael Przewosny has over 20 years of experience in pharmaceutical research and drug discovery, having worked as laboratory manager for different pharmaceutical companies. Vincent Zoete is a Group Leader at the Molecular Modelling Group of the SIB Swiss Institute of Bioinformatics and an Associate Professor at the University of Lausanne, Department of Oncology UNIL-CHUV, Ludwig Institute for Cancer Research.
Inhaltsangabe
INTRODUCTION Open access databases and datasets for computer-aided drug design: A short list used in the Molecular Modelling Group of the SIB
PART 1: SMALL MOLECULES PubChem: A Large-Scale Public Chemical Database for Drug Discovery DrugBank Online: A How-to Guide Bioisosteric replacement for drug discovery supported by the SwissBioisostere database
PART 2: MOLECULAR TARGETS The Protein Data Bank (PDB) and macromolecular structure data supporting computer-aided drug design The SWISS-MODEL repository of 3D protein structures and models PDB-REDO in computational aided drug design (CADD) Pharos & TRCD: Informatics tools for illuminating dark targets
PART 3: USER'S POINTS OF VIEW Mining for bioactive molecules in open databases Open access databases - an industrial view
INTRODUCTION Open access databases and datasets for computer-aided drug design: A short list used in the Molecular Modelling Group of the SIB
PART 1: SMALL MOLECULES PubChem: A Large-Scale Public Chemical Database for Drug Discovery DrugBank Online: A How-to Guide Bioisosteric replacement for drug discovery supported by the SwissBioisostere database
PART 2: MOLECULAR TARGETS The Protein Data Bank (PDB) and macromolecular structure data supporting computer-aided drug design The SWISS-MODEL repository of 3D protein structures and models PDB-REDO in computational aided drug design (CADD) Pharos & TRCD: Informatics tools for illuminating dark targets
PART 3: USER'S POINTS OF VIEW Mining for bioactive molecules in open databases Open access databases - an industrial view
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