InChI: structure-based chemical identifier

InChI Session at ACS Chicago on 21 August 2022

InChI Session at ACS Chicago on 21 August 2022

InChI in the Wild: Celebrating Over 20 years of InChI Development in Memory of InChI Developer Igor Pletnev

This symposium will be a celebration of the impact that Igor Pletnev and other InChI developers have had on the discoverability, communication and exploitation of chemical information and data through development of the InChI standard. Presentations will demonstrate practical application of InChI to enable the implementation of chemical information systems, the advancement of cheminformatics, interoperability of data across resources, and reliable communication of the outputs of chemistry. Perspectives on how InChI could and should develop for the future will also be presented.

Location: Henry Clarke (Marriott Marquis Chicago) as part of the Division of Chemical Information (CINF) program.

Agenda

Sunday August 21, 2022

Start TimeSpeakerTopic
8:00 AMIan BrunoOpening Remarks
8:05 AMStephen HellerDevelopment of the InChI Structure Standard
8:45 AMGerd BlankeInChI – the path in the wild of chemical reactions: the Reaction InChI (RInChI)
9:10 AMJonathan GoodmanInChI for Sets of Molecules and Variable Structures
9:35 AMChristopher SouthanInChI in the wild: a decade of InChIKey Google searching from 2012 to 2022
10:00 AMBreak
10:15 AMGabriel SinclairUnderstanding open chemical structure information with InChI
10:40 AMEvan BoltonPubChem: Advancing chemical information through InChI
11:05 AMYulia BorodinaCrowdsourced evaluation of InChI-based tautomer identification
11:30 AMRudolph PotenzoneInChI IUPAC International Chemical Structure Standard – Application and Use of InChI Across Broad Areas of Chemistry
11:55 AMRudolph PotenzoneMorning Session Closing Remarks
12:00 PMBreak
2:00 PMAfternoon Session Opening Remarks
2:05 PMIseult LynchExtending the InChI to nanomaterials: current progress and challenges
2:30 PMIan BrunoUsing InChIs to connect across dimensions and domains
2:55 PMRobert BelfordInChI Education Resources
3:20 PMStephen BoyerUsing Inchi descriptors to analyze molecular landscapes important to chemical applications
3:45 PMIntermission
4:00 PMGabriel SinclairCharacterizing information content of Markush libraries with InChI
4:25 PMAntony WilliamsHow the InChI chemical identifier catalyzed a career in building web-based chemistry tools
4:50 PMGerd BlankeFuture of InChI
5:30 PMPanel Discussion – Gerd Blanke, Robert Belford, Ian Bruno, Stephen Heller
6:00 PMEnd of Session