CHEMICAL INFORMATION AND COMPUTATION

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
2018, NUMBER TWO 256th ACS National Meeting, Boston, MA, Fall, 2018
2018, NUMBER ONE, 255th ACS National Meeting, New Orleans, LA, Spring, 2018
2017, NUMBER TWO, 254th ACS National Meeting, Washington, DC, Fall, 2017
2017, NUMBER ONE, 253rd ACS National Meeting, San Francisco, CA, Spring, 2017
Click here for past reports (2014-2016)


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


Chemical Information and Computation 2018, Number Two.
256th ACS National Meeting and Exposition
Boston, MA, August 19-23, 2018

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE
ACCESS INNOVATIONS
ACD/LABS
AMERICAN CHEMICAL SOCIETY
   ACS Publications
   Chemical Abstracts Service (CAS)
BENEVOLENT AI
BIOSOLVEIT
BIOVIA
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CERTARA
CHEMAXON
CHEMDIV
CLARIVATE ANALYTICS
COLLABORATIVE DRUG DISCOVERY
COMINNEX
COSMOLOGIC
CRESSET
CROSSREF
DIGITAL SCIENCE
DOTMATICS
DOUGLAS CONNECT
ELSEVIER
   Corporate
   Artificial intelligence
   Reaxys
   ScienceDirect
   Scopus
   SSRN
   Mendeley
EPA NATIONAL CENTER FOR COMPUTATIONAL TOXICOLOGY CHEMISTRY DASHBOARD
EVOTEC
EXSCIENTIA
FIZ KARLSRUHE AND STN INTERNATIONAL
ICHEMLABS
IDBS
INCHI TRUST
INFOCHEM
IO INFORMATICS
JOHN WILEY & SONS
KNIME
KUDOS
LHASA LIMITED
LINGUAMATICS
MEDCHEMICA
MELISSA
MOLECULAR CONNECTIONS
MONOCL
NEXTMOVE SOFTWARE
OPENEYE SCIENTIFIC SOFTWARE
OPTIBRIUM
ORCID
PERKINELMER INFORMATICS
PHARMACELERA
PISTOIA ALLIANCE
Q-CHEM
ROYAL SOCIETY OF CHEMISTRY
SCHRÖDINGER
SCIENCEOPEN
SCILLIGENCE
SILICON THERAPEUTICS
SIMULATIONS PLUS
SPRINGER NATURE
SYGNATURE DISCOVERY
TAYLOR & FRANCIS GROUP
THALESNANO
THE EDGE SOFTWARE CONSULTANCY
THIEME CHEMISTRY


CINF, COMP AND COMSCI TECHNICAL PROGRAMS

REVOLUTIONIZING CHEMISTRY WITH ARTIFICIAL INTELLIGENCE. AI FOR SMALL MOLECULES AND ORGANIC REACTIONS

"Found in Translation". A deeper analysis of neural machine translation models for chemical reaction prediction

REACTION ANALYTICS

Brief history of reaction analytics
Automatic discovery and enumeration of new tactical combinations
Retrosynthetic software for practicing chemists: novel and efficient in silico pathway design validated at the bench
Learning to plan chemical syntheses
Exploring the use of conditional generative adversarial networks (cGAN) to analyze chemical reactions via electron density fields
Machine learning and continuous flow. Detection and correction of flow-incompatible reaction conditions
Predicting reaction conditions for computer-generated SAVI reactions by machine learning from reaction databases
Using machine learning to recommend suitable conditions for organic reactions
Analyzing matched molecular pair transformations in drug discovery projects as a function of time and molecular environment
Regioselectivity: an application of expert systems and ontologies to chemical (named) reaction analysis
Representing organic reactions through InChI differences

ACS COMMITTEE ON SCIENCE (COMSCI) SYMPOSIUM. DEFENSE ADVANCED RESEARCH PROJECTS AGENCY (DARPA) MAKE-IT PROGRAM: AUTOMATING SMALL MOLECULE ROUTE DESIGN, OPTIMIZATION AND SYNTHESIS

SynRoute, synthetic route planning software that combines rapid search and machine learning
Edited (short) abstracts of the talks in this symposium

MOVE AWAY FROM THE LAMPOST AND FIND DRUGGABLE TARGETS

Open targets: an innovative public-private partnership to deliver more sustainable target selection for drug discovery
Computational methods help find chemical matter to uncover novel biology

DATA TO DECISIONS

Mining clinical trials information using text mining and cheminformatics technologies
Accelerating problem solving and decision making in medicinal chemistry through visualization

REPORTING AND REPRODUCIBILITY OF CHEMISTRY RESEARCH DATA

Reaction networks analysis for algorithmic process development
International chemical identifier for reactions (RInChI): the key to managing reaction databases effectively
De facto standard or a free-for-all? A benchmark for reading SMILES
Blockchain for research

PUBLISHING CHEMICAL DATA

Open data in chemistry. The fast track to scientific content
SynOne. The use of an expert-defined, chemical compound class taxonomy to map organic synthesis articles from the chemistry literature


REFERENCES



APPENDIX ONE. HERMAN SKOLNIK AWARD SYMPOSIUM HONORING GISBERT SCHNEIDER. DE NOVO DESIGN



APPENDIX TWO. POSTERS

WINNERS OF CINF SCHOLARSHIP FOR SCIENTIFIC EXCELLENCE

Molecular modeling of differential ERK1/2-ligand dynamic interactions
Symmetry and chirality analysis of substituted ferrocenes
Data integration and scaffold analysis reveal important structural motifs for ligand selectivity among hepatic organic anion transporting polypeptides

CHEMAXON POSTERS

Chemical intelligence that makes hidden knowledge effortlessly reachable
Compound design process - to a better start
Finding answers from chemical space extremely fast. Moving beyond the limit of recognition
Chemicalize - cheminformatics in the cloud
Sprouting out new ideas from knowledge ground


CHEMICAL INFORMATION AND COMPUTATION 2018 NUMBER ONE;
255th ACS NATIONAL MEETING AND EXPOSITION,
NEW ORLEANS, LA, MARCH 18-22, 2018

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE
Access Innovations
ACD/Labs
American Chemical Society
   ACS Publications
   Chemical Abstracts Service (CAS)
Bio-Rad Laboratories Informatics Division
BioSolveIT
BIOVIA
Cambridge Crystallographic Data Centre (CCDC)
Certara
Charles River Laboratories
ChemAxon
ChEMBL
ChemDiv
Chemical Computing Group
ChemPass
Clarivate Analytics
Collaborative Drug Discovery
ComInnex
CompChem Solutions
Core Informatics
COSMOlogic
Cresset
Crossref
Digital Science
Discngine
Dotmatics
Elsevier
   Reaxys
   ScienceDirect
   Scopus and CiteScore
   SSRN
   Mendeley
   The Hive
EPA National Center for Computational Toxicology Chemistry Dashboard
Evotec
FIZ Karlsruhe and STN International
iChemLabs
InChI Trust
InfoChem
John Wiley & Sons
KNIME
Kudos
Lhasa Limited
Linguamatics
Molecular Connections
Molecular Materials Informatics
Monocl
NextMove Software
Numerate
OpenEye Scientific Software
OpenTox
Optibrium
PerkinElmer Informatics
Pharmacelera
Pistoia Alliance
PubChem
Q-Chem
Royal Society of Chemistry
Schrödinger
ScienceOpen
Scilligence
Silicon Therapeutics
Simulations Plus
Springer Nature
Taylor & Francis Group
ThalesNano
The Edge Software Consultancy
Thieme Chemistry


CINF AND COMP TECHNICAL PROGRAMS

Drug Discovery: Cheminformatics Approaches

Synthetically Accessible Virtual Inventory (SAVI). Next version; toward more needles and less haystack
BioTransformer. An accurate, freely available tool for predicting small molecule metabolism.
Applications in drug discovery
Making virtual REAL. Synthetically feasible compounds and their exploration in docking screens
Deep learning approaches for detecting high-throughput screening false positives.

Drug Design: QSAR and Docking

Hydrophobic similarity between molecules. Application to three-dimensional molecular overlays with PharmScreen

Enhance Discovery: Share Chemical Structures

Deposit chemical structures into PubChem, a public data repository
Supporting the community to share chemical structures
ChemAxon’s chemical structure file formats for better data storage and search
NCI/CADD cactus web server: tool for connecting chemical structures

Workflows and Cheminformatics

Diamond, XChem and CCP-CompMedChem: creating user-focused tools and workflows for structure-based drug design
How can you access PubChem programmatically?
Interactive and reproducible data analysis with the open-source KNIME Analytics Platform
Using Python to streamline access to the Cambridge Structural Database through new workflows Parallel, heterogeneous workflows on the cloud with Floe
Quality data to quality models
Automating matched molecular pair analysis of bioactivity and solubility data
Reaction and chemistry data blendings

Information Legacy of Eugene Garfield: from the Chicken Coop to the World Wide Web

Eugene Garfield: the man and his legacy
From the Index Chemicus Registry System to SciFinder and beyond
Eugene Garfield: the father of chemical text mining and artificial intelligence (AI) in cheminformatics
Eugene Garfield’s legacy and its impact on the culture of research
Beyond citations. What are new ways to assess content that will extend the assessment toolbox?
Novel research and its scientific and technological impact
Clarivate Analytics. Building on the Garfield legacy with Web of Science


Appendix One. ChemAxon European User Meeting, Budapest, March 20-22, 2018

Introduction

Dealing with New Molecules

Marvin Live deployed at Boehringer Ingelheim
Preclinical data management. From RS3 to ChemAxon compound registration
Screener - Compound Registration - Mosaic use case

Keynote Talk

Driving efficiency and innovation in R&D

World of Macromolecules

HELM-driven tools for peptide-based drug design using the ChemAxon Biomolecule Toolkit
Macromolecules in E-Workbook

Creating and Searching Structures

Scientific data management platform for specialty chemicals R&D
Integrating ChemAxon software in an inventory and ELN
ChemAxon’s technology in Reaxys
Rhea, a curated knowledgebase of biochemical reactions

Chemical Data Management

Getting the best out of the JChem PostgreSQL cartridge
How to use IJC as a lab notebook
Software tools in the academic HTS workflow
A user experience of ChemAxon software at GSK
JChem for Office goes online

Knowledge Extraction

ChemAxon’s naming technology to accelerate extraction of chemical information from unstructured data
Patent application management using ChemCurator and Marvin Live at Sprint Bioscience
ChemAxon’s technology integration for efficient patent searches and intellectual property (IP) landscape analyses

Partner Session

Conclusion


APPENDIX TWO. POSTERS

Winners of CINF Scholarship for Scientific Excellence

BioTransformer. A tool for small molecule metabolism prediction and metabolite identification.
Designing CDK2 inhibitors using the molecular chimera approach
Triangulation of repurposing candidates for orphan disease

NextMove Software Poster

Can we agree on the structure represented by a SMILES string?

ChemAxon Posters

Finding answers from chemical space extremely fast
Japanese and Chinese support for Chemicalize

Cresset Posters

Can I make this into a macrocycle? Effective methods for fragment growing, joining and cyclization
Rapid and accessible in silico macrocycle design: application to BRD4
Selectivity profiles in Activity Atlas
Adding pharmacophores to shape and electrostatics: too much of a good thing?
Deciphering kinase SAR using electrostatics


References


CHEMICAL INFORMATION AND COMPUTATION 2017 NUMBER TWO;
254th ACS NATIONAL MEETING AND EXPOSITION,
WASHINGTON, DC, AUGUST 20-24, 2017

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE
ACCESS INNOVATIONS
ACD/LABS
AMERICAN CHEMICAL SOCIETY
   ACS Publications
   Chemical Abstracts Service (CAS)
BIOSOLVEIT
BIOVIA
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CERTARA
CHARLES RIVER LABORATORIES
CHEMAXON
CHEMDIV
CLARIVATE ANALYTICS
COLLABORATIVE DRUG DISCOVERY
COSMOLOGIC
CRESSET
CROSSREF
DIGITAL SCIENCE
DISCNGINE
DOTMATICS
ELSEVIER
   Reaxys
   ScienceDirect
   Scopus and CiteScore
   SSRN: ChemRN
   Cell Press
EPA NATIONAL CENTER FOR COMPUTATIONAL TOXICOLOGY
EVOTEC
FIZ KARLSRUHE AND STN INTERNATIONAL
ICHEMLABS
IDBS
INCHI TRUST
INFOCHEM
INTEGRATED CHEMISTRY DESIGN
JOHN WILEY & SONS
KNIME
KUDOS
LHASA LIMITED
LINGUAMATICS
MEDCHEMICA
MOLECULAR CONNECTIONS
MOLECULAR MATERIALS INFORMATICS
MOLSOFT
MONOCL
NEXTMOVE SOFTWARE
NUMERATE
OPENEYE SCIENTIFIC SOFTWARE
OPENTOX
OPTIBRIUM
ORCID
OXFORD DRUG DESIGN
PERKINELMER INFORMATICS
PISTOIA ALLIANCE
PUBCHEM
Q-CHEM
ROYAL SOCIETY OF CHEMISTRY
SCHRÖDINGER
SCIENCEOPEN
SCILLIGENCE
SILICON THERAPEUTICS
SIMULATIONS PLUS
SPECS
SPRINGER NATURE
SYGNATURE DISCOVERY
TAYLOR & FRANCIS GROUP
THE EDGE SOFTWARE CONSULTANCY
THALESNANO
THIEME CHEMISTRY
XEMISTRY


CINF AND COMP TECHNICAL PROGRAMS

WHAT DO SYNTHETIC CHEMISTS WANT FROM THEIR REACTION SYSTEMS?

Applying machine learning to synthesis design. Prediction of organic reaction outcomes
Retrosynthesis and reaction prediction with deep neural networks
International Chemical Identifier for Reactions (RInChI): What is RInChI and how does it revolutionize the handling of reaction databases?
Better synthesis for the next molecule
Pistachio: search and faceting of large reaction databases
Computational approach to the history of chemical reactivity. Exploring the Reaxys database
From search tool to research partner. Changing the role of computers in chemical development
Supporting synthetic research with SciFindern
Renaissance of reaction classification and visualization. History, definition and new use cases
ReaxysTree for reactions
Analyzing reaction pathways in Reaxys
Any electron withdrawing group will do. Introducing specific ambiguity into reaction searches

MARKUSH 360. CURRENT AND FUTURE OF GENERIC STRUCTURES IN CHEMICAL PATENT CREATION, SEARCH & ANALYSIS

Understanding linguistic Markush expressions in chemical patents
Everlasting challenge. Markush indexing, searching and display in modern retrieval systems
Advanced Markush technologies. Automatic generation, non-hit visualization and overlap analysis
Challenges and successes in machine interpretation of Markush descriptions
Challenges in extracting Markush structure data from structure depictions and related text
MARPAT: CAS’s database of Markush structures


APPENDIX ONE. HERMAN SKOLNIK AWARD SYMPOSIUM 2017. HONORING DAVID WINKLER

Introduction
Approaching reality: simulating electronic devices
Applications of machine learning to materials and chemical property prediction
A nanoinformatics platform for environmental impact assessment of manufactured nanomaterials
Accurate and interpretable nano-QSAR models from genetic programming-based decision tree construction approaches
Self-organizing neural networks in chemistry
Understudied proteins. Time to shift the paradigm
Sparse QSAR modeling methods for therapeutic and regenerative medicine
Conclusion


APPENDIX TWO. POSTER

Merck AcceSSible InVentory (MASSIV): in silico synthesis guided by chemical transforms obtained through bootstrapping reaction databases.


REFERENCES


CHEMICAL INFORMATION AND COMPUTATION 2017 NUMBER ONE;
253rd ACS NATIONAL MEETING AND EXPOSITION,
SAN FRANCISCO, CA, APRIL 2-6, 2017

INTRODUCTION

NEWS AND NEW PRODUCTS

PEOPLE
ACCESS INNOVATIONS
ACD/LABS
AMERICAN CHEMICAL SOCIETY
   ACS Publications
   Chemical Abstracts Service (CAS)
BIOSOLVEIT
BIOVIA
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
CERTARA
CHARLES RIVER LABORATORIES
CHEMATICA
CHEMAXON
CHEMBL
CHEMDIV
CHEMICAL COMPUTING GROUP
CLARIVATE ANALYTICS
COLLABORATIVE DRUG DISCOVERY
COMPCHEM SOLUTIONS
CORE INFORMATICS
COSMOLOGIC
CRESSET
DIGITAL SCIENCE
DOTMATICS
ELSEVIER
   Corporate
   Reaxys
   ScienceDirect
   Scopus and CiteScore
   SSRN: BioRN
   PharmaPendium
EPA NATIONAL CENTER FOR COMPUTATIONAL TOXICOLOGY
EVOTEC
FIZ KARLSRUHE AND STN INTERNATIONAL
ICHEMLABS
IDBS
INCHI TRUST
INFOCHEM
JOHN WILEY & SONS
KNIME
KUDOS
LHASA LIMITED
LINGUAMATICS
MOLSOFT
MONOCL
NEXTMOVE SOFTWARE
NUMERATE
OPENEYE SCIENTIFIC SOFTWARE
OPEN PHACTS
OPTIBRIUM
ORCID
PERKINELMER INFORMATICS
PISTOIA ALLIANCE
PROUS INSTITUE
Q-CHEM
ROYAL SOCIETY OF CHEMISTRY
SCHRÖDINGER
SCIENCEOPEN
SCILLIGENCE
SILICON THERAPEUTICS
SIMULATIONS PLUS
SPRINGER NATURE
SYGNATURE DISCOVERY
TAYLOR & FRANCIS GROUP
THALESNANO
THE EDGE SOFTWARE CONSULTANCY
THIEME CHEMISTRY


CINF AND COMP TECHNICAL PROGRAMS

SHOULD I MOVE MY COMPUTATIONAL CHEMISTRY OR INFORMATICS TOOLS TO THE CLOUD?

Computational and data sciences in the cloud. To be or not to be
Lessons learned in using “cloud big compute” to transform computational chemistry research
Getting our heads into the cloud: GSK experiences using cloud computing for structure based drug design
Practical lessons learned on a long and winding road to the cloud
“Design Anywhere”. A mobile app for drug design
Accelerating discovery in the cloud. A cohesive workflow for the virtual screening and refinement of computationally-intensive libraries
Cloud first strategy that accelerates informatics and computations in drug discovery
High performance and/or cloud computing for free energy prediction using molecular dynamics simulations?
Lessons learned in developing and delivering a secure, multi-tenant environment for drug discovery R&D informatics
What's with all this GPU-accelerated cloud computing stuff?
Cloud is the only place for computational chemistry. Why this is a once-in-a-lifetime opportunity for the field to leap forward
Enhancing internal computational capabilities with the cloud
Steps to getting science in the cloud at Merck
Deploying large-scale binding-affinity calculations to the cloud
Virtual screening in the cloud with Pharmit
Research informatics. Get ready for the cloud!

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

Making the old new again: modern technology provides access to historical chemical information
Evolution of SciFinder to meet the changing needs for scientific information
The addition of chemical search capabilities to PATENTSCOPE: turning a full-text search system into a chemistry database

PUBLIC-PRIVATE PARTNERSHIPS. FOSTERING DRUG DISCOVERY AND DATA SHARING

CCDC: a public-private research partnership
PubChem’s literature and patent information for drug discovery
Selection of cross-docking candidates and comparison of evaluation metrics in Continuous Evaluation of Ligand Pose Prediction (CELPP)
Synthetically accessible virtual inventory (SAVI)
Extracting and exploiting medicinal chemistry ADMET knowledge automatically from public and large pharma data

THE USE OF SCIENTIFIC INFORMATION IN IP-RELATED MATTERS

Your next breakthrough starts here. CAS content and solutions foster discovery and innovation

THE LATEST ADVANCES FROM CAS

The latest advances from CAS: SciFindern

LINKS TO SUMMARIES OF OTHER CINF SYMPOSIA

MISCELLANEOUS PAPERS FROM OTHER MEETINGS

Using data science techniques to put molecules in context
Chemical structure representation of inorganic salts and mixtures of gases


APPENDIX ONE. POSTER

Similarity implicated exploration of the fragment galaxy


APPENDIX TWO. POSTER

Estimating Predictive Uncertainty for Artificial Neural Net Ensembles


APPENDIX THREE. CHEMAXON US USER MEETING, SAN FRANCISCO, APRIL 10-11, 2017

INTRODUCTION
CHEMICAL CALCULATIONS AND DRAWING
Structure and reaction querying in Reaxys
Predicting off-target toxicities
DATA MANAGEMENT
ChemAxon solutions
Consultancy use cases
BIOMOLECULES
Biomolecules in R&D informatics
A chemical workbench for biopolymers
Managing the process of biologics registration
BACK END: STORE AND SEARCH
JChem engines
The PostgreSQL cartridge at Dart Neuroscience
Migrating the eMolecules chemical search engine to ChemAxon
MadFast similarity search
PARTNER SESSION
CONCLUSION


APPENDIX FOUR, CHEMAXON EUROPEAN USER MEETING, BUDAPEST, MAY 9-11, 2017

CONTENTS
INTRODUCTION
KEYNOTE ADDRESS
Data for drugs
CHEMICAL DRAWING, CALCULATIONS AND DESIGN
Marvin JS in Discngine Decision
Marvin JS at the University of Chemistry and Technology, Prague
An integrated testing strategy for skin sensitization assessment
Does a 3D shape based method differ from a molecular descriptor based similarity method in its ability to predict biological activity?
MarvinLive at Sprint Bioscience
PLATFORM AND BACK END TOOLS
ChemAxon@Merck. Migration to ChemAxon technology. Our way into a new world
REGISTRATION AND MANAGEMENT OF CHEMICAL AND BIOLOGICAL DATA
Biology and chemistry in E-WorkBook
European Lead Factory Web portal
From library design to compound delivery
Development of compounds targeting resistant cancer
DATA EXTRACTION AND CURATION
Fast access to chemical data with ChemCurator
ChemAxon integration within Orbit Intellectual Property Business Intelligence (IPBI)
PARTNER SESSION
CHEMAXON UPDATE
CONCLUSION


This page last updated on 14th February 2021.