CHEMICAL INFORMATION AND COMPUTATION

2023, NUMBER TWO ACS National Meeting, San Fransisco, Fall, 2023
2023, NUMBER ONE ACS National Meeting, Indianapolis, Spring, 2023
2022, ACS National Meetings 2022 and Other Meetings
2021, NUMBER TWO 262nd Hybrid ACS National Meeting, Online, Fall, 2021
2021, NUMBER ONE 261st ACS National Meeting, Online, Spring, 2021
2020, NUMBER TWO Virtual 260th ACS National Meeting, Fall, 2020
2020, NUMBER ONE 259th ACS National Meeting, Philadelphia, PA, Spring, 2020
Click here for past reports (2017-2019)


CHEMICAL INFORMATION AND COMPUTATION 2023
NUMBER TWO; ACS NATIONAL MEETINGS
SAN FRANCISCO, AUGUST 13-17, 2023

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE AND MISCELLANEOUS NEWS

ACD/LABS
AMERICAN CHEMICAL SOCIETY
   ACS Publications
   Chemical Abstracts Service (CAS)
BENEVOLENTAI
BIOSOLVEIT
BIOVIA
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CERTARA
CHEMAXON
CHEMDIV CHEMRXIV
CLARIVATE
   Intellectual Property
   Academia and Government
   Life Sciences and Healthcare
COLLABORATIVE DRUG DISCOVERY
CRESSET
CROSSREF
DIGITAL SCIENCE
DISCNGINE
DOTMATICS
ELSEVIER
   Corporate, ScienceDirect and Scopus
   PharmaPendium
   People
EVOTEC
EXSCIENTIA
FIZ KARLSRUHE AND STN INTERNATIONAL
ICHEMLABS
INCHI TRUST
INSILICO MEDICINE
INSTEM
JOHN WILEY & SONS
KNIME
KUDOS
LHASA LIMITED
MERCK/MILLIPORE SIGMA
MOLECULE.ONE
MOLSOFT
OPENEYE SCIENTIFIC SOFTWARE
OPTIBRIUM
PHARMACELERA
PISTOIA ALLIANCE
REVVITY
ROYAL SOCIETY OF CHEMISTRY
SCHRÖDINGER
SCIENCEOPEN
SIMULATIONS PLUS
SOSEI HEPTARES
SPRINGER NATURE
SYGNATURE DISCOVERY
TAYLOR & FRANCIS
THIEME CHEMISTRY


TECHNICAL PROGRAM

ACS INDIANAPOLIS SPRING 2023. MACHINE LEARNING AND AI IN CHEMISTRY

Growing strings in a chemical reaction space for searching retrosynthesis pathways

PAST, PRESENT, AND FUTURE OF AI AND PREDICTIVE ANALYTICS FOR CHEMICAL REACTIONS

Mind the retrosynthesis gap: bridging the divide between single-step and multistep retrosynthesis prediction
Predicting the right reaction solvents in organic synthesis using artificial intelligence
Predicting reaction success using a BERT masked language model pretrained on reaction SMILES data
Multimodal learning on chemical reaction data: combining procedure text and reaction SMILES
ChemTools: bridging the gap between computational tools and experiments in chemistry with large language models
Reactions atom-to-atom mapping with bidirectional graphormer
Reaxys: a story of information extraction for text and image data
Global reactivity models are impactful in industrial synthesis applications
Assessing the ability of ML-based reaction predictors to generalize and extrapolate
Reaction InChI (RInChI) version 1.2: new layers for machine learning
Reagent prediction with a molecular transformer improves reaction data quality (abstract and link)

ALGORITHM DEVELOPMENT AND DATA ANALYSIS IN CHEMICAL SPACE

Automated extraction and curation of 15 million reactions
From hit to candidate drug, DNDi-6510: using automated structure activity relationship (SAR) analysis on the global COVID-Moonshot project

HELPING CHEMISTS MANAGE THEIR DATA

Universal digital chemical language for robotic synthesis and discovery: chemputation
Mirror mirror on the wall who is the FAIRest of them all?

CHEMICAL INFORMATICS (R)EVOLUTION: TOWARD DEMOCRATIZATION AND OPEN SCIENCE

Rethinking de novo drug design aided with natural product subsets
DECIMER.ai developments and automated chemical literature mining for COCONUT 2.0
U.K. Physical Sciences Data Infrastructure (PSDI) initiative

ENHANCE YOUR DATA: SMART WAYS TO METADATA AND KNOWLEDGE GRAPHS

We don't talk about semantic web technologies
CAS data framework and its value in digital transformation initiatives


REFERENCES



APPENDIX ONE. POSTERS

IUPAC INTERNATIONAL CHEMICAL IDENTIFIER (INCHI) – THE COMPOUND IDENTIFIER THAT GLUES ALL COMPOUND STEPS IN THE RESEARCH LIFE CYCLE
ADVANCED TURBO PASCAL: TETRIS
MAKING THE INTANGIBLE TANGIBLE: USING AI TO UNLOCK 3000 CHEMIST YEARS' WORTH OF KNOWLEDGE FROM OVER 2000 LAB BOOKS IN THE UNIVERSITY OF SOUTHAMPTON CHEMISTRY DEPARTMENT


APPENDIX TWO

HERMAN SKOLNIK AWARD SYMPOSIUM 2023. HONORING PATRICK WALTERS


REFERENCES


CHEMICAL INFORMATION AND COMPUTATION 2023
NUMBER ONE; ACS NATIONAL MEETINGS 2022
INDIANAPOLIS, MARCH 26-30, 2023

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE AND MISCELLANEOUS NEWS

ACD/LABS
AMERICAN CHEMICAL SOCIETY
   ACS Publications
   Chemical Abstracts Service (CAS)
BENEVOLENTAI
BIOSOLVEIT
BIOVIA
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CERTARA
CHEMAXON
CHEMBL
CHEMICAL.AI
CHEMICAL COMPUTING GROUP
CHEMRXIV
CITELINE
CLARIVATE
   Intellectual Property
   Academia and Government
   People
COLLABORATIVE DRUG DISCOVERY
CRESSET
DEEPMATTER
DIGITAL SCIENCE
DISCNGINE
DOTMATICS
ELSEVIER
   Corporate, ScienceDirect and Scopus
   Reaxys
   SciBite
   EmBiology
   People
EVOTEC
EXSCIENTIA
FIZ KARLSRUHE AND STN INTERNATIONAL
ICHEMLABS
IDBS
INCHI TRUST
INSILICO MEDICINE
INSTEM DISCOVERY
JOHN WILEY & SONS
KNIME
KUDOS
LHASA LIMITED
NEXTMOVE SOFTWARE
OPENEYE SCIENTIFIC SOFTWARE
OPTIBRIUM
OXFORD DRUG DESIGN
PERKINELMER INFORMATICS
PHARMACELERA
PISTOIA ALLIANCE
PUBCHEM
REVVITY
ROYAL SOCIETY OF CHEMISTRY
SCHRÖDINGER
SCIENCEOPEN
SIMULATIONS PLUS
SPRINGER NATURE
SYGNATURE DISCOVERY
TAYLOR & FRANCIS
THIEME CHEMISTRY


TECHNICAL PROGRAM

CHEMINFORMATICS AND COMPUTATIONAL-BASED CHEMICAL LIBRARY ENUMERATION

Exploring the chemical and molecular multiverses of enumerated chemical libraries
Chemical library enumeration of antidiabetic targeted libraries
SAVI and SLICE. Intelligent generation of virtual screening samples
Reaction-based enumeration: lessons learned in designing a workflow that chemists want to use
Fast exploration of feedstocks using chemical transformation-based libraries for fragrance ingredient research

MACHINE LEARNING AND AI FOR ORGANIC CHEMISTRY

Unifying molecular and textual representations via multitask language modeling
Data-driven reaction template fingerprints
Text and data mining approach for creating large chemical libraries with biological activity data
Standardization of chemical compounds using language modeling
Advanced ligand-based ADMET models for lead optimization

MACHINE LEARNING IN CHEMISTRY: CHEMICAL REPRESENTATIONS AND CHEMICAL REACTIONS

Deceptively simple question of chemical structure representation
NeuTE: neural template extraction

CHEMISTRY DATABASE APPLICATION PROGRAMMING INTERFACES (APIS): AVAILABLE DATABASES, WORKFLOWS, AND USE CASES

Programmatic access to PubChem
A guide to API access to ChEMBL and UniChem
Integrating trustworthy scientific information through the CAS API
Units of Measure Interoperability Service (UMIS) and FAIR chemical units
Increasing the adoption of machine learning technologies by chemists with graphical and programmatic interfaces
Applying structural chemistry knowledge using the CSD Python API
Interesting applications of (chemical) graph edit distance
Use of PubChem and ChEMBL web APIs as reported in the literature
Why should I put my results into a database? Challenges and FAIR practices
IUPAC Gold Book API: chemical concepts for machines
Proposed application of the IUPAC FAIRSpec finding aid for standardized repository data introduction and delivery of metadata via an API

ELECTRONIC LAB NOTEBOOKS AND NOTEBOOK-LIKE APPLICATIONS FOR DATA SHARING

Process recording and digitization requirements for the 21st century scientist
NFDI4Chem: shaping digital and cultural change in chemistry
Chemotion ELN: an open-source electronic lab notebook for FAIR data
Understanding chemical reactions
Seamless collaboration and information delivery through the Design-Make-Test-Analyze cycle

ADVANCING FAIR CHEMISTRY: DEVELOPING NEW SERVICES FOR SHARING CHEMICAL DATA: WORLDFAIR CHEMISTRY PROJECT UPDATES

WorldFAIR Chemistry: project overview and workshop program
Guidance on FAIR chemical data reporting
Digital recipes for managing chemical data
Standardized programmatic access to chemical information


REFERENCES


CHEMICAL INFORMATION AND COMPUTATION 2022
ACS NATIONAL MEETINGS 2022 AND OTHER MEETINGS

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE

ACCESS INNOVATIONS
ACD/LABS
AMERICAN CHEMICAL SOCIETY
   ACS Publications
   Chemical Abstracts Service (CAS)
BENEVOLENTAI
BIOSOLVEIT
BIOVIA
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CHEMAXON
CHEMBL
CHEMDIV
CHEMICAL.AI
CHEMICAL COMPUTING GROUP
CHEMOTARGETS
CHEMRXIV
CITELINE
CLARIVATE
   IP Group
   Web of Science Group
   Life Sciences and Healthcare
   People
COLLABORATIVE DRUG DISCOVERY
CRESSET
DEEPMATTER
DIGITAL SCIENCE
DISCNGINE
DOTMATICS
ELSEVIER
   Corporate, ScienceDirect and Scopus
   Reaxys
   SciBite
   People
EVOTEC
EXCELRA GOSTAR
EXSCIENTIA
FIZ KARLSRUHE AND STN INTERNATIONAL
ICHEMLABS
IDBS
INCHI TRUST
INSILICO MEDICINE
INSTEM
JOHN WILEY & SONS
KNIME
KUDOS
LHASA LIMITED
LINGUAMATICS
MOLSOFT
NEXTMOVE SOFTWARE
OPENEYE SCIENTIFIC SOFTWARE
OPTIBRIUM
OXFORD DRUG DESIGN
PERKINELMER INFORMATICS
PHARMACELERA
PISTOIA ALLIANCE
PUBCHEM
ROYAL SOCIETY OF CHEMISTRY
SCHRÖDINGER
SCIENCEOPEN
SCILLIGENCE
SIMULATIONS PLUS
SOSEI HEPTARES
SPRINGER NATURE
STRATEOS
SYGNATURE DISCOVERY
TAYLOR & FRANCIS
THALESNANO
THIEME CHEMISTRY
X-CHEM


TECHNICAL PROGRAM

ACS NATIONAL MEETING, SPRING 2022, SAN DIEGO

ORGN. TOTAL SYNTHESIS OF COMPLEX MOLECULES

Predictive retrosynthesis. Development, use, and adoption by chemists

COMP. DRUG DESIGN

AI approaches for predicting human in vivo PK parameters from chemical structure and dose

CINF. EDUCATING CHEMISTS ON DATA SCIENCE AND CHEMINFORMATICS SKILLS

Skills4Scientists. Discussing the essential extracurricular skills for a 21st century scientist
NFDI4Chem ecosystem: shaping cultural and digital change in chemistry
Teaching cheminformatics and data science with PubChem
Reaching chemists where they are. Case studies on advancing cheminformatics skills at CCDC

EXPANDING CHEMINFORMATICS TO INDUSTRIES ADJACENT TO SMALL MOLECULE DRUG DISCOVERY

Knowledge graph applications for the cosmetics industry
De-siloing data and building knowledge graphs outside of drug discovery: opportunities and challenges

CHEMISTRY ON THE GLOBAL STAGE: DATA STANDARDS, INFRASTRUCTURE, AND CHALLENGES FOR THE FUTURE

IUPAC chemical structure standard InChI: its history and development
IUPAC chemical structure standard: vision and future
Is it possible to harmonize data of a scientific community? Lessons learned in the NanoCommons project
Toward improving the research data ecosystem using PubChem
Intelligent laboratories: augmented intelligence (AI) in the lab

DATA QA/QC IN LARGE CHEMICAL DATABASES

Tautomeric conflicts in small to large, small-molecule databases
Assessing and assuring the quality of the world's largest collection of crystal structures

DATA SCIENCE AND THE CHEMISTRY ECOSYSTEM

Extracting chemical reaction information from patent documents
Ontologies4Chem. A use case to build an NMR research data knowledge graph
Human-in-the-loop for a disconnection-aware retrosynthesis
Applying 3D structural data across the chemistry ecosystem
Data revival

ACS NATIONAL MEETING, FALL 2022, CHICAGO

INCHI IN THE WILD. CELEBRATING OVER TWENTY YEARS OF INCHI DEVELOPMENT. IN MEMORY OF INCHI DEVELOPER IGOR PLETNEV

PubChem: advancing chemical information through InChI
Crowdsourced evaluation of InChI-based tautomer identification
InChI IUPAC, international chemical structure standard. Application and use of InChI across broad areas of chemistry
Using InChIs to connect across dimensions and domains
InChI education resources
Using InChI descriptors to analyze molecular landscapes important to chemical applications

AI METHODS FOR PREDICTIONS

Next Generation CoMFA - upgrading with QM and AI

ARTIFICIAL INTELLIGENCE AND MACHINE LEARNING WITH PUBLICLY AVAILABLE CHEMICAL DATA

Normalization of publicly available chemical reaction datasets for machine learning
The DECIMER (deep learning for chemical image recognition) project

DATA FORMATS, OPEN DATABASES, APIS, AND DATA ACCESSIBILITY

Data formats for reaction databases: lessons learned from Pistoia UDM and Google/MIT's Open Reaction Database (ORD)
The Open Reaction Database (ORD) initiative for standardizing and sharing organic reaction data
Capturing and utilizing data across the chemistry pipeline
Creating reaction databases from public sources, patents, and scientific publications

HERMAN SKOLNIK AWARD SYMPOSIUM HONORING WENDY WARR (ABSTRACTS AND LINKS)



GERMAN CHEMICAL SOCIETY (GCC), 17TH GERMAN CONFERENCE ON CHEMINFORMATICS, AND EUROSAMPL, MAY 8-10, GARMISCH-PARTENKIRCHEN, GERMANY

MELLODDY. Federated, privacy-preserving machine learning for drug discovery
CACHE. A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding


APPENDIX ONE. POSTERS

ACS NATIONAL MEETING, SPRING 2022, SAN DIEGO

Phosphines in the wild: a comparison of crystallographic and computed data
Adapting evolutionary algorithms for data-driven discovery of liquid organic hydrogen carriers

BIENNIAL CONFERENCE ON CHEMICAL EDUCATION 2022

The IUPAC International Chemical Identifier Open Education Resource (InChI OER)

INTERNATIONAL CONFERENCE ON CHEMICAL STRUCTURES (ICCS), NOORDWIJKERHOUT, JUNE 2022

40 million open chemical structures from patents: treasure trove, junk yard, or both?


CHEMAXON EUROPEAN USER MEETING, BUDAPEST, MAY 29-31, 2022

INTRODUCTION

CHEMAXON AND ITS PORTFOLIO

Moving forward together with Chemaxon
New challenges, new direction: portfolio overview 2022

LABORATORY WORKFLOW

From idea to insights: data capture across a laboratory workflow
LabCup inventory management software
Marvin Pro: news and plans about chemical drawing

DESIGNING NEW MOLECULES

Design Hub at Boehringer Ingelheim
Accelerate your drug discovery research. D360 and Design Hub integration
Growing the Design Hub system
Translating data to predictive models
Plan your synthetic routes with ChemAIRS
Reaxys predictive retrosynthesis: development, use, and adoption by chemists
Aiding patent drafting with Markush Editor
Claim drafting, reverse engineering
Compliance Checker and cHemTS
Controlled substance detection as a service

TRENDS AND TECHNOLOGY

Trends in life science R&D: some Pistoia Alliance perspectives
Panel discussion
Cheminformatics and bioinformatics in the cloud
AWS for life sciences
JChem Choral cartridge migration use case
Chemaxon Object Notation

HANDS-ON WORKSHOPS

PARTNER SESSION

CONCLUSION



REFERENCES


Chemical Information and Computation 2021, Number Two.
Online 262nd ACS National Meeting and Exposition
August, 2021.

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE

AMERICAN CHEMICAL SOCIETY
   ACS Publications
   Chemical Abstracts Service (CAS)
BENEVOLENTAI
BIOSOLVEIT
BIOVIA
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CERTARA
CHEMAXON
CHEMBL
CHEMRXIV
CLARIVATE
   Corporate
   IP Group and Derwent
   Web of Science Group
   Cortellis
COLLABORATIVE DRUG DISCOVERY
COMINNEX
CRESSET
DEEPMATTER
DIGITAL SCIENCE
DOTMATICS
EDELWEISS CONNECT
ELSEVIER
   Corporate, ScienceDirect and Scopus
   SciBite
EUROPEAN CHEMICALS AGENCY
EVOTEC
EXCELRA
EXSCIENTIA
FIZ KARLSRUHE AND STN INTERNATIONAL
ICHEMLABS
IDBS
INCHI TRUST
INSILICO MEDICINE
INSTEM
JOHN WILEY & SONS
KNIME
KUDOS
LHASA LIMITED
LINGUAMATICS
MOLSOFT
NEXTMOVE SOFTWARE
OPENEYE SCIENTIFIC SOFTWARE
OPTIBRIUM
PERKINELMER INFORMATICS
PHARMACELERA
PISTOIA ALLIANCE
PUBCHEM
Q-CHEM
ROYAL SOCIETY OF CHEMISTRY
SCHRÖDINGER
SCIENCEOPEN
SCILLIGENCE
SIMULATIONS PLUS
SOSEI HEPTARES
SPRINGER NATURE
STRATEOS
SYGNATURE DISCOVERY
TAYLOR & FRANCIS
THALESNANO
THIEME CHEMISTRY
X-CHEM


TECHNICAL PROGRAM

REACTIONS: REPRESENTATION, PLANNING, AND ROBOTICS

Reaction prediction and synthesis planning: how important is the quality of the underlying data?
Reaction prediction and synthesis planning: how important is the quality of the underlying data?
Multilayer reaction knowledgebase development towards retrosynthesis design
Extracting chemical reaction information from patent documents
RInChI: collecting and integrating more reaction data
Inferring missing molecules in incomplete chemical equations
Deep learning prediction of reaction conditions
UDM: the unified data model

MACHINE LEARNING AND AI FOR CHEMISTRY

NameRxn: more than just a reaction classifier
Low-data regime yield predictions with uncertainty estimation using deep learning approaches

DEEP LEARNING FOR CHEMISTRY: RESILIENCE OF METHODS AND WORKFLOWS

Challenges in quantitatively predicting chemistry with ML methods
Integrating deep neural networks and symbolic inference for organic reactivity prediction
Graph-to-graph translation for generating optimized and synthetically feasible molecules

ACCELERATING DRUG DISCOVERY THROUGH DESIGN-MAKE-TEST-ANALYZE (DMTA) AND ADDITIONAL COMPUTATIONAL METHODS

Torx: a single web-based platform to manage drug discovery chemistry
A unified informatics platform to manage data from DNA encoded libraries (DEL)
On the automation of de-novo molecular design and chemical synthesis planning: a case study on SARS-CoV-2
Data-driven algorithms for experiment planning in chemistry and drug discovery
A DEL data analysis platform for the identification of diverse chemical series in drug discovery
Predicting pKa using a combination of quantum and machine learning methods

NATURAL PRODUCTS AND FOOD INFORMATICS

Collecting and standardizing natural products: the COCONUT project
SistematX, a free web portal for the management of secondary metabolites
NP navigator: a new look at the natural product chemical space
Navigating the known natural products chemical space
Exploring microbial and plant natural products in the MAP4 chemical space
Most common functional groups occurring in natural products: A cheminformatics analysis

ENABLING FAIR PUBLICATION, EXCHANGE, AND REUSE OF CHEMISTRY DATA

FAIR crystallographic data and services: bridging academia and industry

WATCHING THE WATCHPERSON: ETHICS AND PEER REVIEW

What is the role of preprints in peer review?


APPENDIX ONE. POSTERS

RSC-CICAG: chemical information across the pond


REFERENCES


Chemical Information and Computation 2021, Number One.
Online 261st ACS National Meeting and Exposition
April 5-16, 2021.

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE

AMERICAN CHEMICAL SOCIETY
   ACS Publications
   Chemical Abstracts Service (CAS)
BENEVOLENTAI
BIOSOLVEIT
BIOVIA
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CERTARA
CHEMAXON
CHEMBL
CHEMICAL.AI
CHEMOTARGETS
CHEMRXIV
CLARIVATE ANALYTICS
   Corporate
   Derwent
   Web of Science Group
   Cortellis
COLLABORATIVE DRUG DISCOVERY
COMINNEX
CRESSET
CROSSREF
DEEPMATTER
DIGITAL SCIENCE
DISCNGINE
DOTMATICS
EDELWEISS CONNECT
ELSEVIER
   Corporate, ScienceDirect and Scopus
   SciBite
   Reaxys
   PharmaPendium
   QUOSA
EVOTEC
EXSCIENTIA
FIZ KARLSRUHE AND STN INTERNATIONAL
ICHEMLABS
IDBS
INCHI TRUST
INSILICO MEDICINE
INSITRO
INSTEM
JOHN WILEY & SONS
KNIME
KUDOS
LHASA LIMITED
LINGUAMATICS
MCULE
MOLECULE.ONE
MOLSOFT
NEXTMOVE SOFTWARE
OPENEYE SCIENTIFIC SOFTWARE
OPTIBRIUM
PERKINELMER INFORMATICS
PHARMACELERA
PISTOIA ALLIANCE
PUBCHEM
Q-CHEM
ROYAL SOCIETY OF CHEMISTRY
SCHRÖDINGER
SCIENCEOPEN
SCILLIGENCE
SIMULATIONS PLUS
SOSEI HEPTARES
SPRINGER NATURE
STRATEOS
SYGNATURE DISCOVERY
TAYLOR & FRANCIS
THALESNANO
THE EDGE SOFTWARE CONSULTANCY
THERAPEUTIC DATA COMMONS
THIEME CHEMISTRY


TECHNICAL PROGRAM

MACHINE LEARNING AND AI FOR ORGANIC CHEMISTRY

Mapping the property space of monodentate organophosphorus ligands for catalysis
Data-driven design of synthesizable molecules and unprecedented reactions
Data science-driven autonomous reaction optimization
Predicting C-N cross-coupling yields from literature data: lessons from a machine learning study
Accelerating chemical research through the digitization of high-throughput experimentation data and the application of data science
Learning from literature-extracted synthesis actions for organic synthesis
Chemical reaction prediction with hybrid graph-SMILES transformers

MACHINE LEARNING AND AI TECHNIQUES IN DRUG DISCOVERY

Using reduced graphs to cultivate lead optimization series
Automation of building reliable models

AI MEETS CHEMINFORMATICS

Prediction of allosteric sites through ensembled learning
Translating the molecules: adapting neural machine translation to predict IUPAC names from a chemical identifier
Transformer-based neural networks capture organic chemistry grammar from unsupervised learning of chemical reactions
Learning from a million structures: data mining, machine learning, Al, and the Cambridge Structural Database

INNOVATIONS IN OPEN DATA EXCHANGE AND INFORMATION DISSEMINATION

Innovations in preprints. (FAIR principles and preprints: challenges and opportunities)
A tale of two societies: open access in chemistry and the differing strategies of the ACS and the RSC
Machine and human together: how Al can empower editors and publishers to achieve quality at scale
Advancing the accuracy of open chemical information with CAS Common Chemistry
Pharos: an open data resource for examining target, disease and ligand interactions
Synergy through integration of data sources

FRAMING FAIR

First steps made toward a national research data infrastructure for chemistry in Germany
Implementing FAIR data principles at American Chemical Society publications
Progress toward developing an IUPAC FAIR standard for spectroscopic data description and management
CAS Common Chemistry and the value of community collaboration for chemical informatics

CULTIVATING GOOD DATA PRACTICES AMONG CHEMISTS

There is no "one data practice to rule them all"
Can a structural database help to cultivate good data practices?
New frontier in lab data management: getting instrument data into an electronic notebook


APPENDIX ONE. POSTERS

RSC-CICAG: chemical information across the pond


REFERENCES


Chemical Information and Computation 2020, Number Two.
Virtual 260th ACS National Meeting and Exposition
August 17-20, 2020,

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE
AMERICAN CHEMICAL SOCIETY
   ACS Publications
   Chemical Abstracts Service (CAS)
BENEVOLENT AI
BIOSOLVEIT
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CERTARA
CHEMAXON
CHEMDIV
CHEMOTARGETS
CLARIVATE ANALYTICS
   Corporate
   Derwent
   Web of Science Group
   Cortellis
   EndNote
COLLABORATIVE DRUG DISCOVERY
CRESSET
CROSSREF
DEEPMATTER
DIGITAL SCIENCE
DOTMATICS
EDELWEISS CONNECT
ELSEVIER
   Corporate, ScienceDirect and Scopus
   SciBite
   Reaxys
   PharmaPendium
EVOTEC
EXSCIENTIA
FIZ KARLSRUHE AND STN INTERNATIONAL
ICHEMLABS
IDBS
INCHI TRUST
INFOCHEM
INSITRO
INSTEM
INTEGRATED CHEMISTRY DESIGN
JOHN WILEY & SONS
KNIME
KUDOS
LHASA LIMITED
LINGUAMATICS
MCULE
MOLECULAR CONNECTIONS
MOLSOFT
NEXTMOVE SOFTWARE
ONTOCHEM
OPENEYE SCIENTIFIC SOFTWARE
OPTIBRIUM
ORCID
OXFORD DRUG DESIGN
PERKINELMER INFORMATICS
PHARMACELERA
PISTOIA ALLIANCE
PUBCHEM
Q-CHEM
ROYAL SOCIETY OF CHEMISTRY
SCHRÖDINGER
SCIENCEOPEN
SCILLIGENCE
SIMULATIONS PLUS
SPRINGER NATURE
SYGNATURE DISCOVERY
TAYLOR & FRANCIS
THIEME CHEMISTRY


TECHNICAL PROGRAM

MACHINE LEARNING AND ARTIFICIAL INTELLIGENCE IN COMPUTATIONAL CHEMISTRY

Quantum descriptors, real-time predictions, and applications to reaction planning
Synthetic feasibility and de novo molecular generation and optimization
Performance and scope of similarity-based and machine learning approaches for predicting the macromolecular targets of small molecules
ChEMU shared task: chemical entity recognition and event extraction of chemical reactions from patents

AI AND ADVANCED COMPUTATIONAL MODELS TO SOLVE HARD PROBLEMS

BioHarmony across semantic drug discovery data streams

REACTION PREDICTION AND SYNTHESIS PLANNING

Predicting reaction sequences: deep neural networks and Reaxys databases
Combining artificial intelligence with structured high quality data in chemistry, delivering outstanding predictive chemistry applications
Chemistry puppeteer: enhancing the diversity of retrosynthetic predictions
Data preparation for reaction prediction: the quest for "AI-ready" data
Reaction transformers for fingerprints, classification and atom-mapping
Evolutionary computing strategies and feedback control for directed execution and optimization of chemical reactions
SAVI à la carte: moving toward molecules on demand by AI. The development of the Smarts and Logic In Chemistry (SLICE) language
Retrosynthetic software for practicing chemists: novel and efficient in silico pathway design validated at the bench
Molecule-Edit Graph Attention Network: modeling retrosynthesis prediction as a sequence of edits
Computer-aided synthesis planning and ASKCOS
Overcoming conflicts and dilemmas in computer-aided synthesis design
Comprehensive search for compounds and chemical reactions in Big Query

MAKING CHEMISTRY FAIRER

Advancing FAIR: moving toward the Internet of FAIR data and services
FAIR IUPAC: advancing pure and applied chemistry worldwide
PubChem COVID-19 response: opportunities and challenges in delivering timely research data
GO-FAIR chemistry implementation network (ChIN)

MOVING CHEMISTRY FROM THE LAB INTO THE OPEN

Publishing crystal structure data: keeping up with the times
Is WebAssembly the future of visualizing molecules in the browser?
Integration of chemistry with everything else


TECHNICAL PROGRAM



APPENDIX ONE. POSTERS

Chemists' data needs for machine learning research in academia
Insights into therapeutic fusion protein R&D from an analysis of the CAS databases


REFERENCES


Chemical Information and Computation 2020, Number One.
259th ACS National Meeting and Exposition
Philadelphia, CA, March 22-26, 2020,
and miscellaneous other meetings

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE
ACCESS INNOVATIONS
AMERICAN CHEMICAL SOCIETY
   ACS Publications
   Chemical Abstracts Service (CAS)
BENEVOLENT AI
BIO-RAD LABORATORIES
BIOSOLVEIT
BIOVIA
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CERTARA
CHEMAXON
CHEMBL
CHEMDIV
CHEMOTARGETS
CLARIVATE ANALYTICS
   Corporate
   Derwent
   Web of Science Group
   Cortellis
COLLABORATIVE DRUG DISCOVERY
CRESSET
CROSSREF
DEEPMATTER
DIGITAL SCIENCE
DISCNGINE
DOTMATICS
EDELWEISS CONNECT
ELSEVIER
   Corporate, ScienceDirect and Scopus
   Reaxys
   Chemtiva
   PharmaPendium
EVOTEC
EXSCIENTIA
FIZ KARLSRUHE AND STN INTERNATIONAL
ICHEMLABS
INCHI TRUST
INFOCHEM
INNOSTUDIO
INSITRO
JOHN WILEY & SONS
KNIME
KUDOS
LEADSCOPE
LHASA LIMITED
LINGUAMATICS
MOLECULAR CONNECTIONS
MOLECULE.ONE
MOLSOFT
NEXTMOVE SOFTWARE
ONTOCHEM
OPENEYE SCIENTIFIC SOFTWARE
OPTIBRIUM
ORCID
PERKINELMER INFORMATICS
PHARMACELERA
PISTOIA ALLIANCE
POSTERA
PUBCHEM
Q-CHEM
RESEARCH SOLUTIONS
ROYAL SOCIETY OF CHEMISTRY
SCHRÖDINGER
SCIENCEOPEN
SCILLIGENCE
SIMULATIONS PLUS
SPRINGER NATURE
STRATEOS
SYGNATURE DISCOVERY
TAYLOR & FRANCIS
THE EDGE SOFTWARE CONSULTANCY
THIEME CHEMISTRY


COMP TECHNICAL PROGRAM

EMERGING TECHNOLOGIES IN COMPUTATIONAL CHEMISTRY

Efficient Bayesian sampling of molecular conformers: understanding torsional correlations and entropy effects

DRUG DESIGN

Minding the gap. Data science up-skilling in discovery chemistry at GSK


CINF TECHNICAL PROGRAM

AI MEETS CHEMINFORMATICS

Using chemical ontologies to create molecular prediction systems for any molecular property

MACHINE LEARNING IN DRUG DISCOVERY

LigandNet: compilation of ligand-based models for predicting ligand bioactivities

DATA EXCHANGE AND INTEGRATION AMONG OPEN CHEMICAL INFORMATION RESOURCES

Curating ChemSpider: challenges in chemical data management

CURRENT STATE OF FAIR CHEMISTRY DATA

U.K. physical science data-science service: FAIR resource for chemistry in the United Kingdom


OTHER PRESENTATIONS

ARTIFICIAL INTELLIGENCE AND AUGMENTED INTELLIGENCE FOR AUTOMATED INVESTIGATIONS FOR SCIENTIFIC DISCOVERY (AI3SD) CONFERENCE, WINCHESTER, NOVEMBER 2019

The automation of science: Robot Scientists for chemistry and biology

PISTOIA ALLIANCE WEBINAR

Automated molecular design and the BRADSHAW platform

ACCELERATING CHEMICAL DESIGN AND SYNTHESIS USING ARTIFICIAL INTELLIGENCE. RESEARCH INSTITUTES OF SWEDEN (RISE) VIRTUAL OPEN WORKSHOP, MAY 29, 2020

Molecular de novo design and synthesis prediction
GDB and the chemical space
Why, where and when machine learning works in predictive toxicology, and when it does not
Molecular descriptors for organic reactions
Pitfalls when applying machine learning to chemistry


APPENDIX ONE. AI3 SCIENCE DISCOVERY NETWORK, DIAL-A-MOLECULE NETWORK, AND DIRECTED ASSEMBLY NETWORK: AI FOR REACTION OUTCOME AND SYNTHETIC ROUTE PREDICTION CONFERENCE

Welcome and introduction
Computer-assisted design of complex organic syntheses, 50 years on
Gathering molecules: representations and machine learning with minimal data
Introduction to ML and structured matrix methods for learning outliers
Applying AI to retrosynthesis in the wilderness
Reproducibility in chemistry
Accurate excited states calculations on near term quantum computers
Making sense of predicted routes: the use of data as evidence for predictions in SciFinder
What is the importance of false reactions for efficient data-driven retrosynthetic analysis?
Combining artificial intelligence with structured high quality data in chemistry: delivering outstanding predictive chemistry applications
Intelligence from data: towards prediction in organometallic catalysis
Chemistry ontologies and artificial intelligence
UDM: a community-driven data format for the exchange of comprehensive reaction information
Retrosynthesis via machine learning
From mechanisms to reaction selectivity
Reaction prediction in process chemistry with hybrid mechanistic and machine learning models
Automated mining of a database of 9.3 million reactions from the patent literature, and its application to synthesis planning
The semantic laboratory
ASKCOS: data-driven chemical synthesis
Integrating AI with robust automated chemistry: AI-driven route design and automated reaction and route validation
A nondeterministic Chemputer for running chemical programs
Data-driven exploration of the catalytic reductive amination reaction
Machine-assisted flow chemistry for organic synthesis
Encoding solvents and product outcomes to improve reaction prediction systems
Evolutionary computing strategies and feedback control for directed execution and optimization of chemical reactions
Computational design via metal-driven self-assembly: from molecular building blocks to emerging functional materials
Predictive models for assessing conditions of hydrogenation reactions
Retrosynthetic software for practicing chemists: novel and efficient in silico pathway design validated at the bench
Conclusion


APPENDIX TWO. CHEMINFO STORIES 2020: CHEMAXON USER MEETING TRANSFORMED

INTRODUCTION

CHEMAXON ROADMAP AND PRODUCT PORTFOLIO

Overview and roadmap
Portfolio presentation
Rule-based search
AWS Lambdas are cool
Trainable models
Library Enumeration and the future of Reactor and Plexus Design
Marvin, the next generation of chemical drawing
cHemTS

ENTERPRISE CHEMISTRY BACKEND

OJChem engines
Migration of a central compound management system to state-of-the-art technology
Using ChemAxon tools to automate Nimbus’ SDfile curation
Navigating massive virtual (and real) libraries

CHEMICAL DATA ON YOUR DESKTOP

JChem for Office and Instant JChem
A shared Instant JChem database to improve the drug discovery workflow

DESIGNING NEW MOLECULES

Exploring activity cliffs using graph databases
Marvin Live: the collaborative design platform at UCB

WORKSHOP ON DESIGN HUB

CAPTURE, RETRIEVE, AND ANALYZE CHEMICAL DATA

ChemAxon Synergy. Research data management in the cloud
A new approach to an ELN for the chemical enterprise and ChemAxon solutions for its chemical functionality
ChemLocator introduction
Use of ChemAxon Marvin JS and JChem library to support the development of a new web application for iPPI-DB
Chemicalize Professional. Hosted services and web components to enhance cheminformatics on your own website
Compliance Checker goes hosted

PARTNER SESSION

INTELLECTUAL PROPERTY (IP) AND MARKUSH TECHNOLOGY

Cheminformatics and IP
See intellectual property differently. The power of using visualized IP strategy and intelligence to guide molecular research and drug discovery
IncoPat together with ChemAxon: your partners on the road of innovation

CONCLUSION



APPENDIX THREE. POSTERS

CINF POSTER SESSION

Undefined stereochemistry in ChemSpider: application of machine learning

COMP POSTERS

Assessing conformer energies: machine learning versus conventional quantum chemistry
BOKEI: Bayesian optimization using knowledge of correlated torsions and expected improvement for conformer generation


REFERENCE


This page last updated on 30 January 2024.