04031nam a22004334u 4500 10.1002/9783527830497 Wiley 20251030120309.0 cr nn 008mam|a 231020t2024||||xxu fs| |0|| 0|eng|| 9783527830497 electronic 10.1002/9783527830497 doi eng Open Access Databases and Datasets for Drug Discovery [electronic resource] Edited by Antoine Daina, Michael Przewosny, Vincent Zoete. 1 Wiley 2024 Wiley 2024 352pp.; text txt rdacontent computer c rdamedia online resource cr rdacarrier text file rdaft PDF Methods and Principles in Medicinal Chemistry Open Access Databases and Datasets for Drug Discovery Timely resource discussing the future of data-driven drug discovery and the growing number of open-source databases With an overview of 90 freely accessible databases and datasets on all aspects of drug design, development, and discovery, Open Access Databases and Datasets for Drug Discovery is a comprehensive guide to the vast amount of "free data" available to today's pharmaceutical researchers. The applicability of open-source data for drug discovery and development is analyzed, and their usefulness in comparison with commercially available tools is evaluated. The most relevant databases for small molecules, drugs and druglike substances, ligand design, protein 3D structures (both experimental and calculated), and human drug targets are described in depth, including practical examples of how to access and work with the data. The first part is focused on databases for small molecules, followed by databases for macromolecular targets and diseases. The final part shows how to integrate various open-source tools into the academic and industrial drug discovery and development process. Contributed to and edited by experts with long-time experience in the field, Open Access Databases and Datasets for Drug Discovery includes information on: An extensive listing of open access databases and datasets for computer-aided drug design PubChem as a chemical database for drug discovery, DrugBank Online, and bioisosteric replacement for drug discovery supported by the SwissBioisostere database The Protein Data Bank (PDB) and macromolecular structure data supporting computer-aided drug design, and the SWISS-MODEL repository of 3D protein structures and models PDB-REDO in computational aided drug design (CADD), and using Pharos/TCRD for discovering druggable targets Unmatched in scope and thoroughly reviewing small and large open data sources relevant for rational drug design, Open Access Databases and Datasets for Drug Discovery is an essential reference for medicinal and pharmaceutical chemists, and any scientists involved in the drug discovery and drug development. Drug Discovery & Development 91621 Computational Chemistry & Molecular Modeling 91622 Structural Biology 76110 small molecules; drugs; druglike substances; ligand design; protein 3D structures; human drug targets; Molecular Modelling Group; pubchem; drugbank online; SwissBioisostere database; The Protein Data Bank; drug design; drug develop; drug data Daina, Antoine edt 91623 Przewosny, Michael edt 91624 Zoete, Vincent edt 91625 Printed edition: 9783527348398 Methods and Principles in Medicinal Chemistry 91626 https://doi.org/10.1002/9783527830497 Wiley Online Library https://onlinelibrary.wiley.com/action/showBook?doi=10.1002%2F9783527830497 Wiley Online Library Cover Image https://onlinelibrary.wiley.com/cms/asset/b8f3bc15-00ba-496a-ad96-991c3788b58e/9783527830497.cover.gif Wiley Online Library 67019 67019