- WebMolKit: now with Apache for all
- WebMolKit Sketcher
- Call for papers: cheminformatics workflows
- Mixtures: a collection of online presentations
- Coordination InChI for inorganics: now with stereochemistry
- Online mixtures demo, with MInChI generator
- Adding in anti-viral model for COVID-19 predictions
- More cheminformatics from quarantine: reaction transforms and atomic Bayesians
- Cheminformatics from quarantine: some interactive COVID-19 resources
- Mapping drug target ontologies in BioAssay Express: a narrow use case for Excel
- New Molecular Materials Informatics website
- InChI for inorganics
- FAIR Data Hackathon / BioAssay Express
- Overlapping biology: Cell Line Ontology and BRENDA
- Mixtures: extracting from text
- Molecular Notebook with “dark mode”
- Bond Artifacts in SketchEl2, and round-trip MDL Molfile
- Mixtures & cheminformatics
- Adventures with combining PubMed and ChEMBL
- KNIME integration with BioAssay Express
- American Chemical Society meeting: Autumn 2018 Boston
- Online demo of WebMolKit sketcher
- BioIT World Hackathon
- MolPress: more interactivity & reaction importing
- XMDS: direct geometry control & oxidation states
- Two useful features for XMDS: abbreviation naming and RDfile export
- Bond Artifacts: cheminformatics and aesthetics for inorganic structures
- TypeScript and Electron for desktop & web apps (e.g. SketchEl2)
- New items on AppStore: XMDS and MedChem Toolkit
- BioAssay Express: converting annotations into prose
- American Chemical Society meeting: Fall 2017 Washington D.C.
- MolPress with built in sketcher
- XMDS with MolPress
- MolPress: live instance
- SketchEl 2: now a public repository
- American Chemical Society meeting: Spring 2017 San Francisco
- 2017: more with bioassay protocols, and the ACS meeting
- SketchEl2 as an Electron app (web runtime on the desktop)
- BioAssay Express: crowd curation now technically possible
- Browser cheminformatics: WebMolKit & MolPress now public
- MolPress: embedding reactions & tabulated quantity data
- MolPress: collections of structures & data
- Molecules in WordPress: preliminary experiment
- BioAssay Express: models mixing assays & compounds
- BioAssay Express: selecting molecules & plotting against assays
- SAR Table app: new life on the desktop
- BioAssay Express: finding assays (and doing stuff with them)
- Green Solvents app: complete facelift
- BioAssay Express: downloading SAR datasets
- BioAssay Express: now with molecules
- BioAssay Express (a bit of an unveil)
- An overdue status update
- Reaction similarity searching with MolSync
- MolSync reaction searching: atom mapping
- MolSync reaction searching: basic pieces in place
- MolSync site with visual overhaul
- MolSync web structure searching
- MolSync overhaul: back to the web, now with reactions too
- XMDS experiments: quantities, metrics and SVG
- Workflows and pipelining: a visual end-user interface
- Minor side project: PDFBoxLite
- Fullscreen mode in the Green Lab Notebook app
- Tox21 toxicity measurements and PolyPharma
- Adventures with KNIME: pipeline wrapping
- Panel of Bayesian screening for BIA 10-2474
- Composite Bayesian models: latest open source project
- Experiment editing in XMDS: dogfooding time
- Reactions in XMDS
- Breaking radio silence
- MMDS with a news cycle feed (and how to turn it off)
- Structure queries: a bit of attention to editing
- Visualisation of structure-activity models: fudging it with a widget
- XMDS and Mac OS X integration: drag’n’drop and previews
- Some app housecleaning & ACS aftermath
- The PolyPharma app: a mash-up of ideas and technology
- What’s in a name: Molecular Materials
- Inline abbreviations with XMDS
- Closing the collaborative loop: Bayesian models with XMDS, CDD Vault and MMDS
- Always-on R/S and E/Z stereo labels with XMDS
- Aspects and XMDS: higher order metadata for datasheets
- XMDS ready for beta phase
- Literature how-to for structure:activity Bayesian models (and open source)
- Honeycomb clustering in Approved Drugs app: sneak preview
- XMDS and dragging content into other Mac apps
- Summer conference schedule
- Medicinal Chemistry Toolkit app, now with structures and calculations
- Ergonomic molecule editing, and praise for Mac-style dialogs
- Swift gets a bit swifter: version 1.2 first impressions
- XMDS takes another step: copying molecule into CDD Vault
- A rant about data quality: machines first, humans second…
- XMDS: progress toward structure sketcher
- Mobile Bayesian modelling: importing
- Recent developments with Bayesian models and app data sharing
- Dabbling with the desktop: molecular datasheet app on the mac
- Online file sharing with iOS 8: upgrading the Green Lab Notebook app
- Structure property calculation in apps: MMDS
- PAINS filters now on mobile, with MolPrime+
- Incorporating Bayesian models into the Approved Drugs app
- 2014 redux
- NIH probe molecules in the Approved Drugs app
- Mobile sketcher overhaul in progress
- Second impressions of Swift: making Objective-C look good
- The Beer Lab Notebook
- Impressions of Apple’s Swift, after a bit of practice
- ChemSpider Mobile 2.0 is out!
- Sharing experiments: using ChemSpider Synthetic Pages examples and a trip down memory lane
- Solvent selection in Green Lab Notebook app
- Rendering of multistep experiments for export: Microsoft Word
- Green Lab Notebook app now available on iTunes
- Publishing with PeerJ: first paper and first impressions
- Summer of 2014: roundup
- Presentation about the Green Lab Notebook at ICCE2014 Toronto
- On the myth of chemical structure format conversion
- Microsoft Word app and vector-drawn molecular graphics
- The Green Lab Notebook project: where it’s at
- What to expect from me at the Dallas ACS 2014
- Green Lab Notebook: more on balancing & green metrics
- Open source ECFP/FCFP circular fingerprints in CDK
- Major new version of TB Mobile app
- Green Lab Notebook: metrics block
- Green Lab Notebook (GLN) app: editing experiments
- MetaSearch options: and stealth OpenPHACTS prefilter
- A rare word in defence of big pharma
- Which platform to build software for?
- Sneak preview: MMDS lookup of assays via OpenPHACTS
- Aromaticity in cheminformatics
- Mobile Molecular DataSheet landscape mode on iPhone
- Linear pipelining operations with the Mobile Molecular DataSheet app
- 2013 redux
- Mobile Molecular DataSheet refit: icon menus and importing
- Multistep reaction viewing and editing: taking shape
- My Google Kafka moment / scientific illiteracy of spambots
- Chemical reactions: the format matters (a lot)
- Winter project: Green Lab Notebook
- Dynamic similarity clustering in the Approved Drugs app
- Mobile sketcher gets some lovin’
- Cheminformatics workflows using the mobile + cloud platform: NETTAB 2013
- Tutorial on mobile+cloud workflows: Venice, Italy
- Lyme disease added to ODDT
- Scaffolding of tuberculosis drugs part 2: adding public data
- Cheminformatics, scaffolding & tuberculosis: a work in progress
- Gordon conference on scientific visualisation in education
- SAR Table app gets a better scheme editor
- Living Molecules: what’s in a name
- Have you seen this glyph?
- Welcome to the club, ChemDraw Mobile
- Fun with glyph recognition
- Reaction mapping in MMDS
- Atom mapping in MMDS
- Living Molecules, now with its own illumination
- Making posters with Living Molecules
- Sharing structures with SketchEl and molsync.com
- Molecular glyphs on MolSync.com
- Video demo of Living Molecules app: chemical glyphs on posters
- Copying images of structures with MolPrime
- Mobile sketcher improvement: charge buttons alongside the periodic table
- ChemSpider now integrated into searching with MMDS
- ACS Chemical Information Division (CINF) and the ODDT app
- Finding vendors using mobile apps: compliments of PubChem
- Adding statistics to ODDT topics
- Searching public databases from mobile apps: better feedback
- ACS redux
- Improved copying of molecule images to clipboard
- RealTimeChem and molecules: share ’em if you got ’em
- MolPrime (iOS) due for an overhaul
- Matching multiple scaffolds at once with the SAR Table app
- Publication-quality molecular rendering: behind the scenes
- Printing the matrix view from SAR Table
- SAR Table prediction of empty matrix cells
- SAR Table: colour coded activities for lookups
- The Pistoia App Catalog, and why we need it
- More model building: log P, melting point, and beyond
- Pistoia App Catalog: close to ready
- Green Solvents now sponsored by the Royal Society of Chemistry
- Scaffold searching using the SAR Table app
- SAR Table adding template creation from the matrix [view]
- Open & green: recent developments
- Structure-property calculation with MMDS
- Search integration added to MolPrime+
- SketchEl gets an update: MDL MOL extensions for zero-order bonds
- Feature preview: integrated searching within apps
- Yield101 gets an overhaul: sharing schemes on the web
- Green chemistry apps in the literature
- Model building, genetic algorithms and the SAR Table app
- 2012 redux
- TB Mobile for Android is now live
- MolPrime for Android now allows emailing of structures
- TB Mobile coming to an Android near you
- Lab Solvents app for Android nearing completion
- ChemSpider Mobile app goes both ways: now includes Android
- Pistoia App Strategy webinar coming up
- MolPrime for Android and sharing on the web
- TB Mobile: an app with reference data for tuberculosis drug research
- CINF webinar ‘Practical cheminformatics workflows with mobile apps’ now available
- CINF webinar: sneak preview
- SPRESImobile 2.0 now available: full reaction searching
- Molecular drawing tutorial for Android MolPrime
- Multistep reaction rendering
- OSDD Malaria now aggregated by Open Drug Discovery Teams
- Keep an eye on the Pistoia Alliance
- MolPrime for Android now on Google Play
- Presentations from ACS Philadelphia
- MolPrime for Android: getting close
- ODDT app adding a Sponsors tab
- MolPrime+ can now calculate distributions for mass spectroscopy
- Open Drug Discovery Teams app getting a “news ticker”
- A new publication and two ACS talks
- MolPrime for Android getting closer
- Say hello to Android!
- Approved Drugs gets more fields: targets and synonyms
- Open Drug Discovery Teams & Google Alerts
- New ODDT topic: Drug Repurposing
- Approved Drugs app 1.0.1 gets performance relief
- ODDT goes crowdfunding
- Approved Drugs app approved: new ideas already queuing up
- Using ODDT to view Olympicene
- New app submitted: Approved Drugs
- Storing chemical data with noSQL (MongoDB): a document-based approach
- Chemical data hosting on molsync.com
- Sneak preview: 3D molecule viewing in Open Drug Discovery Teams app
- Tweeting chemistry from mobile apps: one less step
- Venturing into the world of 3D
- MolSync v1.2 adds iCloud support
- UI tweaks: corner tabs and general configuration settings
- Sneak preview: SAR Table matrix view
- Open Drug Discovery Teams presentation at Montreal NewTech
- Encapsulated PostScript (EPS) graphics from mobile or web
- Super Friday app update, and a positive Apple experience
- MolPrime+ adds stereochemistry and tautomer calculation
- Death to the pixels: one less Appleskeptic
- Open Drug Discovery Teams now live on AppStore
- ODDT entering beta phase
- Sketcher improvements: familiar toolbars, and helpful tooltips
- Icon makeover for MMDS and other mobile apps
- ACS Talk: Building a mobile app ecosystem for chemistry collaboration
- Mobile sketching: convert group to formula
- ODDT: web page crawling in search of images
- Reaction101 and Yield101 update
- ChemSpider and ODDT: content recognition
- ODDT snapshot: twitter mugshots
- ODDT progress: alpha test
- ODDT: a sneak-preview screencast
- Mobile chemistry product roadmap
- More about ODDT
- Working backwards: content creation, communication, consumption
- The unassailable value of cheminformatics
- MolPrime+ released
- Scientific publishing: is “open access” a disingenuous term?
- A new app is on the way: MolPrime+
- Dipping into ADME properties: log P and molar refractivity
- SAR Table app: now with scaffold substructure searching
- 2011 redux
- Recent MMDS improvements: drawing and rendering
- New paper: Accurate Specification of Molecular Structures: The Case for Zero-Order Bonds and Explicit Hydrogen Counting
- SAR Table app: significant roster of new features
- New sketching features for MMDS
- Creating Microsoft Office documents from within apps
- Creating Microsoft Excel spreadsheets with vector drawings of structures
- Creating Microsoft Word documents with vector drawings of structures
- New mobile app: SAR Table
- Collection of common reactions
- Yield101 now includes solvent density
- Mobile chemistry: coming of age
- Searching ChemSpider directly from MMDS
- Twitter now integrated into MolSync app
- Mobile chemistry, collaboration and the future of pharmaceutical research
- MMDS now supports Chemical Markup Language (CML)
- Interacting with the ChemSpider Mobile app
- Using MolSync for chemical collaboration
- Mobile chemistry app ecosystem to date
- Sharing public data with MolSync
- MolSync and MMDS integration
- Another minigame: play Life with MolPrime
- Energy-efficient cheminformatics
- Green Solvents app: now with mini-game!
- MolSync app: minimum-viable-product release
- Releasing an iOS app using encryption: first time
- Opening ChemSpider Synthetic Pages with MMDS
- Latest app: ChemSpider Mobile
- Hybrid desktop/mobile sketcher (sneak preview)
- Trivia: Green Solvents splash page
- Email your ChemDraw sketches to yourself…
- “Process Mass Intensity” calculation in Yield101 app
- Web-accessible data for Green Solvents
- Wait’n’see app: Green Solvents
- MMDS with remote procedure calls: email SVG
- New wiki page for mobile apps
- 5 kinds of open: source, data, algorithms, formats and protocols
- Melting point prediction for MMDS by way of Open Notebook Science
- Upgrading apps to “retina quality”: starting with MolPrime
- The real reason for junk chemical data
- Using YouTube to demo products
- Experiences with Apple’s AppStore: no bogeyman in sight
- An inline abbreviation mechanism for structure diagrams
- An ecumenical office space
- Excellent Mobile App Listing
- The current menagerie: MMDS, Reaction101, Yield101
- Why have chemistry software on mobile devices?
- Inaugural post
-
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Cheminformatics 2.0 