CHEMICAL INFORMATION AND COMPUTATION

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
2019, NUMBER TWO 258th ACS National Meeting, San Diego, CA, Fall, 2019
2019, NUMBER ONE 257th ACS National Meeting, Orlando, FL, Spring, 2019
Click here for past reports (2016-2018)


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 metabolitesbr> 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


Chemical Information and Computation 2019, Number Two.
258th ACS National Meeting and Exposition
San Diego, CA, August 25-29, 2019

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE
ACCESS INNOVATIONS
ACD/LABS
AMERICAN CHEMICAL SOCIETY
   ACS Publications
   Chemical Abstracts Service (CAS)
ANDREW DALKE SCIENTIFIC
BENEVOLENT AI
BIO-RAD LABORATORIES
BIOSOLVEIT
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CERTARA
CHEMAXON
CHEMBL
CHEMDIV
CHEMICAL COMPUTING GROUP
CLARIVATE ANALYTICS
   Corporate
   Derwent
   Web of Science Group
   Cortellis
COLLABORATIVE DRUG DISCOVERY
CRESSET
CROSSREF
DEEPMATTER
DIGITAL SCIENCE
DISCNGINE
DOTMATICS
EDELWEISS CONNECT
ELSEVIER
   Corporate and ScienceDirect
   Reaxys
   PharmaPendium
EVOTEC
EXSCIENTIA
FIZ KARLSRUHE AND STN INTERNATIONAL
ICHEMLABS
IDBS
INCHI TRUST
INFOCHEM
JOHN WILEY & SONS
KNIME
KUDOS
LHASA LIMITED
MOLECULAR CONNECTIONS
NEXTMOVE SOFTWARE
NUMERATE
ONTOCHEM
OPENEYE SCIENTIFIC SOFTWARE
OPTIBRIUM
ORCID
OXFORD DRUG DESIGN
PERKINELMER INFORMATICS
PHARMACELERA
PISTOIA ALLIANCE
RESEARCH ORGANIZATION REGISTRY COMMUNITY
ROYAL SOCIETY OF CHEMISTRY
SCHRÖDINGER
SCIENCEOPEN
SCILLIGENCE
SIMULATIONS PLUS
SPRINGER NATURE
SYGNATURE DISCOVERY
TAYLOR & FRANCIS
THALESNANO
THIEME CHEMISTRY


CINF AND COMP TECHNICAL PROGRAMS

ARTIFICIAL INTELLIGENCE IN ORGANIC SYNTHESIS (ORGN)

Machine learning for organic chemistry reaction prediction and retrosynthesis
Toward AI-based synthesis at scale
Synthia (Chematica) retrosynthetic software for practicing chemists: novel and efficient in silico pathway design validated at the bench

TEXT MINING AND NATURAL LANGUAGE PROCESSING FOR CHEMICAL INFORMATION. FROM DOCUMENTS TO KNOWLEDGE

Abstract recommendation system: beyond word-level representations
Current challenges in text-mining for chemical information
MolVec, an open source library for chemical structure recognition
Automatic identification of relevant chemical compounds from patents
Augmenting manual curation of chemical patent information in the Derwent World Patents Index
The journey continues: addition of French, Russian, Chinese, Korean, and Japanese patents to PATENTSCOPE ChemSearch
Automating chemical structure and inhibition data extraction from patents: text-mining approach
BioAssay Express: creating and exploiting assay metadata
Building fast, robust, and reliable prediction models using very large biological datasets

CHALLENGES AND OPPORTUNITIES IN CHEMICAL REPRESENTATION

UDM: enabling exchange of comprehensive reaction information

GOOGLE PATENTS, GOOGLE BIGQUERY, AND SCIWALKER

What’s new with scientific content in Google Patents?
Google BigQuery for analysis of scientific datasets
SciWalker. Comprehensive ontology-based chemical search


APPENDIX ONE. HERMAN SKOLNIK AWARD SYMPOSIUM 2019 HONORING KIMITO FUNATSU

HERMAN SKOLNIK AWARD SYMPOSIUM 2019 HONORING KIMITO FUNATSU

Introduction
Monitoring progress in lead optimization
Electronic-structure informatics using 3D descriptors of molecules
Fast evaluation of potential synthesis routes using DFT calculations on the basis of Transition State Database (TSDB)
Development using materials informatics in Japanese companies
Prediction and control of a vacuum deposition process by a data-driven method
Designing synthesizable, bioactive compounds with chemistry-savvy machine intelligence
Activity landscape and its application to molecular design
Data-driven drug discovery and medical treatment by machine learning
Integrated cheminformatics and bioinformatics data science
Development of data-driven chemistry in chemistry and chemical engineering
Conclusion


APPENDIX TWO. CCDC SYMPOSIUM.

ONE MILLION CRYSTAL STRUCTURES: A WEALTH OF STRUCTURAL CHEMISTRY KNOWLEDGE.

Introduction
One million crystal structures in the CSD: cause for celebration, cause for consideration
"Leveraging" the CSD's one million structures in course-based undergraduate research experience
Use of the Cambridge Structural Database in the undergraduate chemistry curriculum
Examining research data through a crystal lens: teaching students about primary data, data representation, and data management using crystal structure databases
Materials genome approach to functional materials discovery using the CSD
Building a collection of metal–organic frameworks in the Cambridge Structural Database for materials discovery
Improved crystal structure determination from powder diffraction data using the Cambridge Structural Database system
A million opportunities: using the CSD to design color changing molecular switches
Pervasive approximate symmetry in P1 and high-Z' organic crystals: implications for crystal nucleation
One million crystal structures: one million disappearing polymorphs waiting to happen?
What the Cambridge Structural Database tells us about hydrates
Energetics of cocrystal formation: informing prediction through combining the database with large scale simulations and machine learning
Using knowledge-based tools to evaluate solid-form design and risk assessment
What did the CSD ever do for drug discovery?
Improved structure-based drug design with one million small molecule crystal structures

Insights from CSD crystallographic data applied to drug discovery
What fragment hit to follow and how? Using hotspots to prioritize chemistry resources
Traversing interoperability: drug development harnessing the CSD and PDB
Semantic representation of CIF files: mining crystal structures in the CSD
Learning from a database of a million crystalline materials
From structure to crystallization and manufacturing: journey in applications of the CSD
New frontiers beyond one million: new horizons for structural chemistry


APPENDIX THREE. POSTERS

WINNER OF THE CINF SCHOLARSHIP FOR SCIENTIFIC EXCELLENCE

Systematic pipeline for automated structure-based molecular design: beyond the static picture of hepatic organic anion transporting polypeptides

CCDC POSTER

Flexible searching of small molecule and protein structural data with the CSD Python API toolkit

CHEMAXON POSTERS

Shrinking the haystack: an overarching search in chemical databases

CRESSET POSTERS

Automated assessment of binding affinity via free energy perturbation

MEDCHEMICA POSTER

Accelerating lead optimization with active learning by exploiting MMPA based ADMET knowledge with regression forest potency modelsbr>

REFERENCES


Chemical Information and Computation 2019, Number One.
257th ACS National Meeting and Exposition
Orlando, FL, March 31 – April 4, 2019

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE
ACCESS INNOVATIONS
ACD/LABS
AMERICAN CHEMICAL SOCIETY
   ACS Publications
   Chemical Abstracts Service (CAS)
BENEVOLENT AI
BIOSOLVEIT
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CERTARA
CHEMAXON
CHEMBL
CHEMICAL COMPUTING GROUP
CLARIVATE ANALYTICS
COLLABORATIVE DRUG DISCOVERY
CRESSET
CROSSREF
DIGITAL SCIENCE
DISCNGINE
DOTMATICS
EDELWEISS CONNECT
ELSEVIER
   Corporate and ScienceDirect
   Reaxys
   Scopus
   Mendeley
EPA AGGREGATED COMPUTATIONAL TOXICOLOGY ONLINE RESOURCE (ACTOR)
EVOTEC
EXSCIENTIA
FIZ KARLSRUHE AND STN INTERNATIONAL
ICHEMLABS
IDBS
INFOCHEM
JOHN WILEY & SONS
KNIME
KUDOS
LHASA LIMITED
LINGUAMATICS
MOLSOFT
NEXTMOVE SOFTWARE
NUMERATE
OPENEYE SCIENTIFIC SOFTWARE
OPTIBRIUM
OXFORD DRUG DESIGN
PERKINELMER INFORMATICS
PHARMACELERA
PISTOIA ALLIANCE
PUBCHEM
ROYAL SOCIETY OF CHEMISTRY
SCHRÖDINGER
SCIENCEOPEN
SCILLIGENCE
SILICON THERAPEUTICS
SIMULATIONS PLUS
SPRINGER NATURE
SYGNATURE DISCOVERY
THALESNANO
THIEME CHEMISTRY


CINF AND COMP TECHNICAL PROGRAMS

DRUG DISCOVERY: INFORMATICS APPROACHES

Analysis of billions of Synthetically Accessible Virtual Inventory (SAVI) compounds as to their drug potential
Drug repurposing is a common phenomenon: bibliometric and cheminformatics evidence based on PubMed data
Kinase inhibitor selectivity data analysis
SuCOS: a pharmacophoric-shape overlap metric for comparing binding modes

DEEP LEARNING

Prediction of chemical reactivity with a graph-convolutional neural network model
Multitask prediction of site selectivity in aromatic C-H functionalization reactions
Molecular Transformer for chemical reaction prediction and uncertainty estimation
Imputing compound activities based on sparse and noisy data

MACHINE LEARNING IN CHEMISTRY

Mindfulness and care of the foundation of AI

WEB-BASED CHEMINFORMATICS PLATFORMS

Cheminformatics tools and applications on the web: challenges, examples, and the future
Exploring an expanded chemical universe using ChemMaps.com
SynSpace: a user-friendly web- and cloud-based design platform to expand synthetically enabled scaffold and lead analogue space for medicinal chemistry and AI-assisted drug discovery
Exploring chemical space at gdb.unibe.ch
ProteinsPlus and SMARTSPlus: two web applications for the modeling and cheminformatics community
ZINC15.docking.org: over 1.5 billion compounds you can search and buy; 550 million lead-like you can dock
Chembench: a publicly-accessible, integrated cheminformatics portal
MOEsaic: the application of matched molecular pair analysis to SAR exploration
Arena360. An integrated informatics solution for drug discovery
Delivering computational chemistry to cheminformatics: collaborative drug discovery with LiveDesign

PARTNERING UP IN THE NEW FRONTIER: LIBRARIES AND EXTERNAL PARTNERS WORKING TOGETHER

30 years of Reaxys. Chemical information for the chemists

MISCELLANEOUS

Reporting crystal structure data: recent insights
Probes & Drugs portal: an interactive, open data approach for chemical biology

REFERENCES



APPENDIX ONE. CHEMAXON EUROPEAN USER MEETING, BUDAPEST, MAY 20-22, 2019



APPENDIX TWO. POSTERS

WINNERS OF THE CINF SCHOLARSHIP FOR SCIENTIFIC EXCELLENCE

In silico platform as an alternative to animal testing for acute toxicity
ASKCOS. Data-driven synthetic route design and validation for small organic molecules
Hierarchical H-QSAR modeling method that integrates binary/multiclassification and regression models for predicting acute oral systemic toxicity

CHEMAXON POSTERS

Design hub for early phase drug discovery

CRESSET POSTERS

Developing a robust method for automated assessment of binding affinity via FEP
PickR: Pick diverse R-groups for library design using 3D electrostatics and shape

NEXTMOVE SOFTWARE POSTERS

A medicinal chemistry based measure of R-group similarity
Improved compound library enhancement using artificial intelligence algorithms from computer chess


This page last updated on 28 February 2022.