ACS Fall Meeting 2021

Stephen Burley: Celebrating the 50th anniversary of the protein data bank: Enhanced exploration of small-molecule ligands bound to proteins and nucleic acids

David Christianson: Structure, mechanism, and inhibition of class IIb histone deacetylases

Jason Cole: Vive la difference! The synergies and differences between the PDB and the CSD

James Fraser: Small molecules targeting COVID-19 in an evolving landscape of publishing and peer review

Dorothee Kern: Time travel to the past and future – evolution of energy landscapes for enzymes catalysis

Sagar Khare: Evolution of the SARS-CoV-2 proteome in three dimensions (3D) during the COVID-19 pandemic

Lori Passmore: Mechanistic insights into the cleavage and polyadenylation machinery

Gregory Petsko: Truth sometimes triumphs: The history of structural enzymology

George Phillips: Beyond static snapshots of protein structure: The role of dynamics in function

Christopher Kuenneth: Copolymer informatics with multi-task deep neural networks

Ingvar Lagerstedt: NameRxn: More than just a reaction classifier

Philippe Schwaller: Low-data regime yield predictions with uncertainty estimation using deep learning approaches

Camille Bilodeau: Graph-to-graph translation for generating optimized and synthetically feasible molecules

Jan Hermann: Solving the electronic Schrödinger equation with deep learning

Derek Jones: Informing deep learning methodologies for drug discovery with biophysical simulation

Hossein Jooya: Using graph-convolutional network to learn molecular configuration optimization

Wesley Wei Qian: Integrating deep neural networks and symbolic inference for organic reactivity prediction

Patrick Rinke: Deep learning spectroscopy

Richard Gowers: Extracting chemicals, reactions and other named entities from non-English documents

Bela Pukánszky: Challenges of chemical name recognition in Japanese documents

Roger Sayle: IUPAC Apocalypse: How changing standards can make chemical nomenclature knowledge and software obsolete

Lutz Weber: Semantic and chemistry structure search on 250 million scientific documents

Ian Wetherbee: Mitigating challenges in multilingual communication for the scientific community: Using machine translation to search and understand the world of scientific information

Jonathan Goodman: RInChI: Collecting and integrating more reaction data

Leah McEwen: Challenges in working with chemical safety information

Ian Bruno: FAIR crystallographic data and services: Bridging academia and industry

Stuart Chalk: What's the future of digital chemistry units?

Jeremy Frey: What to do about ratios? Can digital units help?

David Hibbert: Units chemists use: IUPAC's mission to standardise and educate

Daniel Hutzschenreuter: International development of the SI in FAIR digital data

Damien Jeannerat: Forging better archive files

Steve Ray: QUDT: Quantities, units, dimensions and types: An open-source infrastructure to support computations involving units of measure

Joseph Wright: Semantic mark-up of (SI) units: siunitx for LaTeX