ACS Boston Fall 2018
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TimePresenterTitleSessionLocation
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19/08/2018 08:30:00CINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 08:45:00Edlyn Sue SimmonsCINF 15: Chemical structure searching for patents through the yearsCINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 09:15:00Stephen R Adams
CINF 16: Same structure, different answers: Examining the impact of chemical indexing policy on retrieval of patent references
CINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 09:45:00Jessica BiagiCINF 17: Beyond the search: Deep analysis of chemical patents and Markush claimsCINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 10:15:00CINF: IntermissionCINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 10:30:00Elaine Nicholas Cheeseman
CINF 18: State of chemical structure searching 30 years on OR The human element – the power behind structure searching in the CAS content collection
CINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 11:00:00Amandine Kandi-MasakidiCINF 19: Chemical indexing and searching with Orbit Chemistry modulesCINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 11:30:00Steven HajkowskiCINF 20: Chemistry in patents: Unique perspectives within Derwent World Patents IndexCINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 08:30:00CINF: Introductory Remarks
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 08:35:00Sunghwan KimCINF 1: Exploiting PubChem for drug discovery based on natural products
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 09:00:00Timea PolgarCINF 2: Connecting traditional with evidence-based medicine
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 09:25:00Fidele Ntie-KangCINF 3: Development of a "drug-like" natural product library from the East African flora
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 09:50:00CINF: Intermission
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 10:05:00Adriano D. Andricopulo
CINF 4: Development of an innovative database to uncover chemical and biological information from Brazilian biodiversity
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 10:30:00Abraham MadariagaCINF 5: Search of biased mu-opioid receptor ligands from nature
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 10:55:00Fabien PlissonCINF 6: Predicting blood-brain barrier permeability of marine-derived kinase inhibitors
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 11:20:00Ajay N Jain
CINF 7: Template-free 3D structure generation and conformer search: Complex natural products and macrocycles
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 08:30:00CINF: Introductory RemarksCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 08:35:00Stephen BoyerCINF 8: The internet of moleculesCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 09:00:00Alexei LapkinCINF 9: Reaction networks analysis for algorithmic process developmentCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 09:25:00Jonathan Michael Goodman
CINF 10: International chemical identifier for reactions (RInChI): The key to managing reaction databases effectively
CINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 09:50:00Noel O'BoyleCINF 11: De facto standard or a free-for-all? A benchmark for reading SMILESCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 10:15:00CINF: IntermissionCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 10:30:00Clare ToveeCINF 12: Reporting crystal structure data: Recent insightsCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 10:55:00Peter Gedeck
CINF 13: Extending machine learning capabilities for semi-automated annotation of biological assays in BioAssay Express
CINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 11:20:00Joris van RossumCINF 14: Blockchain for researchCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 11:45:00CINF: DiscussionCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 13:30:00CINF: Introductory RemarksCINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 13:45:00John MayfieldCINF 35: Structure searching for patent information: The need for speedCINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 14:15:00Christopher SouthanCINF 36: Pros and cons of 22 million patent-extracted structures in PubChemCINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 14:45:00Andrew HintonCINF 37: Automating chemical structure and inhibition data extraction from patents: A text mining approachCINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 15:15:00CINF: IntermissionCINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 15:30:00Sunghwan KimCINF 38: Searching for patent information in PubChemCINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 16:00:00Karol MolgaCINF 39: Navigating around patented routes with the help of computer-driven retrosynthetic analysisCINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 16:30:00John A WillmoreCINF 40: Software for presenting results of chemical structure searchesCINF: Chemical Structure Searching for Patent InformationHarbor Ballroom III, Westin Boston Waterfront
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19/08/2018 13:30:00Fernanda SaldivarCINF 21: Natural product databases: Chemical space, diversity and suitability of virtual screening
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 13:55:00Johannes KirchmairCINF 22: Characterization of the chemical space of purchasable natural products
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 14:20:00Mahendra AwaleCINF 23: Exploring natural product analogs in chemical universe databases
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 14:45:00CINF: Intermission
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 15:00:00Melina MottinCINF 24: OpenZika: Discovery of new antiviral candidates against Zika virus
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 15:25:00Gisbert SchneiderCINF 25: Designing synthetically accessible natural-product mimetics by machine learning
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 15:50:00CINF 26: Withdrawn
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 16:15:00Fidele Ntie-KangCINF 27: Identification of bichalcones as natural product sirtuin inhibitors by virtual screening and in vitro testing
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 16:40:00CINF: Concluding Remarks
CINF: Chemoinformatic Approaches to Enhance Drug Discovery Based on Natural Products
Grand Ballroom E, Westin Boston Waterfront
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19/08/2018 13:30:00CINF: Introductory RemarksCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 13:35:00John RumbleCINF 28: Assessing the quality of scientific dataCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 14:00:00Nicole Jung
CINF 29: Scope of ELNs and repositories to improve scientific documentation and reporting: Examples taken from the Chemotion-ELN and Chemotion-Repository
CINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 14:25:00Amanda C EvansCINF 30: Bottom-up training in reproducible research: Undergraduate level approachesCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 14:50:00CINF: IntermissionCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 15:05:00Rick L DanheiserCINF 31: Reproducibility in organic synthesesCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 15:30:00Antony John Williams
CINF 32: Progress in delivering transparency in research data by the National Center for Computational Toxicology at the US EPA
CINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 15:55:00Santiago SchnellCINF 33: Better reporting for better measurements: Enzyme kinetics as a case studyCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 16:20:00L CroninCINF 34: Networking chemically capable robots using Twitter for RealTimeChemCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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19/08/2018 16:45:00CINF: DiscussionCINF: Reporting & Reproducibility of Chemistry Research DataLewis, Westin Boston Waterfront
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20/08/2018 08:30:00CINF: Introductory RemarksCINF: Ethics of Data SharingGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 08:35:00James KrollCINF 55: Research integrity: Perspectives from the NSF Office of Inspector GeneralCINF: Ethics of Data SharingGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 09:00:00Scott MooreCINF 56: Connecting the dots between data management and research integrityCINF: Ethics of Data SharingGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 09:25:00Kenneth M. MerzCINF 57: Long term viability of computational chemistry/biology researchCINF: Ethics of Data SharingGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 09:50:00Leah R McEwen,Ralph StuartCINF 58: Social aspects of chemical safety informationCINF: Ethics of Data SharingGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 10:15:00CINF: IntermissionCINF: Ethics of Data SharingGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 10:25:00Olga TarasovaCINF 59: Computational analysis of publications’ texts for bioassay protocol classificationCINF: Ethics of Data SharingGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 10:50:00Kelly M ElkinsCINF 60: Data sharing: Ethics in researchCINF: Ethics of Data SharingGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 11:15:00Amy SarjeantCINF 61: Crystallographic crime: Detection and prevention of fake dataCINF: Ethics of Data SharingGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 11:40:00Antony John WilliamsCINF 62: Chemistry data: Distortion and dissemination in the internet eraCINF: Ethics of Data SharingGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 12:05:00CINF: DiscussionCINF: Ethics of Data SharingGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 12:25:00CINF: Concluding RemarksCINF: Ethics of Data SharingGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 08:30:00CINF: Introductory RemarksCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 08:35:00Christoph SteinbeckCINF 63: Publication of raw and curated NMR spectroscopic data for organic moleculesCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 09:00:00Gregory M BanikCINF 64: Publishing spectral data in the cloudCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 09:25:00Demian Riccardi
CINF 65: Flow of experimental thermophysical and thermochemical data through the NIST Thermodynamics Research Center
CINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 09:50:00Frederick R Phelan
CINF 66: Web Force-Field (WebFF) Project: Molecular dynamics force-field repository for soft materials at multiple levels of granularity
CINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 10:15:00CINF: IntermissionCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 10:30:00Christopher Southan
CINF 67: Reciprocal journal-to-chemistry connectivity in PubChem from the IUPHAR/BPS Guide to Pharmacology and other sources
CINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 10:55:00Josef EiblmaierCINF 68: Open data in chemistry: The fast track to scientific contentCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 11:20:00Valery TkachenkoCINF 69: Research data management using FAIR data repository with integrated machine learningCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 11:45:00Fiona Shortt de Hernandez
CINF 70: SynOne - The use of an expert-defined chemical-compound class taxonomy to map organic synthesis articles from the chemistry literature
CINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 13:30:00CINF: Introductory RemarksCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 13:35:00Jian ZhangCINF 79: Publishing chemical data in public data repositoryCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 14:00:00Anna GaultonCINF 80: ChEMBL – encouraging deposition of drug discovery dataCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 14:25:00Robert J. HanischCINF 81: Data sharing and publication at NISTCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 14:50:00Ian BrunoCINF 82: Publishing chemical data sustainably: A crystallographic case studyCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 15:15:00Peter LinstromCINF 83: Documenting chemical dataCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 15:40:00CINF: IntermissionCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 15:55:00Ye LiCINF 84: Profiling common types of data in chemistry research articles: What has changed in five years?CINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 16:20:00Angela M HunterCINF 85: Publication data standards and Supporting Information review at Organic LettersCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 16:45:00Guy JonesCINF 86: Sustainable processes for chemical data publishing – our experiences as a society publisherCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 17:10:00Shelley StallCINF 87: Enabling FAIR data in the Earth and space sciencesCINF: Publishing Chemical DataLewis, Westin Boston Waterfront
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20/08/2018 13:30:00CINF: Introductory RemarksCINF: Where are the Standards: Biologics Registration & HELMGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 13:35:00Sergio RotsteinCINF 71: HELM: Continuing to set the standard for biomolecular representationCINF: Where are the Standards: Biologics Registration & HELMGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 14:00:00David DengCINF 72: Current development and new challenges of HELM representationCINF: Where are the Standards: Biologics Registration & HELMGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 14:25:00Yohann PotierCINF 73: Registering chemically modified oligonucleotides: Implementations and challengesCINF: Where are the Standards: Biologics Registration & HELMGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 14:50:00CINF: IntermissionCINF: Where are the Standards: Biologics Registration & HELMGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 15:00:00Markus WeisserCINF 74: Similarity analysis of oligonucleotides based on HELM notationCINF: Where are the Standards: Biologics Registration & HELMGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 15:25:00Donald Jeff MiltonCINF 75: monomer.org: The global hub for (bio)polymer informaticsCINF: Where are the Standards: Biologics Registration & HELMGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 15:50:00Christopher Southan
CINF 76: Trials and tribulations of curating peptide and antibody ligands for the IUPHAR/BPS Guide to Pharmacology
CINF: Where are the Standards: Biologics Registration & HELMGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 16:15:00CINF: IntermissionCINF: Where are the Standards: Biologics Registration & HELMGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 16:25:00Noel O'BoyleCINF 77: Building a bridge between human-readable and machine-readable representations of biopolymersCINF: Where are the Standards: Biologics Registration & HELMGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 16:50:00Aurora D Costache
CINF 78: Bridging the gap between small molecule and biologics editing: Drawing, viewing and sharing complex biomolecules with BioEddie and BiomoleculeToolkit
CINF: Where are the Standards: Biologics Registration & HELMGrand Ballroom E, Westin Boston Waterfront
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20/08/2018 17:15:00CINF: Concluding RemarksCINF: Where are the Standards: Biologics Registration & HELMGrand Ballroom E, Westin Boston Waterfront
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