Aurora Costache, PhD. CHEMAXON PORTFOLIO WALK THROUGH From toolkits to end-user applications to deliver solutions

Transcription

1 Aurora Costache, PhD CHEMAXON PORTFOLIO WALK THROUGH From toolkits to end-user applications to deliver solutions

2 WHO WE ARE Hungarians Romanians Nigerian Czechs Hawaiian Canadian Ukrainians Serbians French Americans Iranians Polish Indians

3 Locations Budapest, Hungary Prague, Czech Republic - Cambridge, MA USA

4 How we work

5 How we do meetings

6 How we are listening to our clients

7 How we have fun

8 Cheminformatics leaders, since 1998, solution providers Polymer Chemistry General Chemistry Petrochemistry Pharmaceutical and Biotech Industry Drug Discovery Small molecules Biological entities Academia Agrochemistry Flavors and Fragrances

9 Two faces of one world

10 Committed to quality Tests improved and evolving Feedback Weekly releases

11 CHEMAXON PORTFOLIO

12 Fate of a compound Create Analyse Store Publish Sketch/Convert /Import Query/Display Knowledge, Vision Synthesize, Purchase, Collect Assay data, Experience accumulation Comprehend Outcome Register/Index Reports

13 Fate of a compound Create Sketch/Convert Knowledge, Vision /Import Design/Sketchers Marvin/Marvin JS BioEddie Property Calculations Reactor/Plexus Design Naming/Annotating ChemCurator ChemLocator Chemicalize

14 MarvinSketch Marvin JS Creating chemical content with Best drawing tools on the market!

15 MarvinSketch - Advanced chemical editor - Publication quality drawing

16 Marvin JS Chemistry Education Concept Mastery Reaction Explorer End of Chapter/Testbank Homework and test preparation

17 Marvin JS Industry Standard

18 BioEddie Drawing and viewing complex molecules in your browser Fully characterized to fully unknown Exact chemical descriptions to heterogeneous products Biological sequences to exotic bioconjugates

19 Property calculators High-quality predictions An analysis of the attrition of drug candidates from four major pharmaceutical companies (AstraZeneca, GlaxoSmithKline, Pfizer, Eli Lilly) A set of physicochemical descriptors was independently calculated for these compounds by each company using ChemAxon 5.9 (see Further information) to provide a consistent set of descriptors. Nature Reviews Drug Discovery 14, (2015)

20 Property calculators Powerful lead generation and lead optimization engine

21 Reactor Reactants Baeyer-Villiger ketone oxidation Baylis-Hillman vinyl alkylation Beckmann rearrangement Bischler-Napieralski isoquinoline synthesis Friedel-Crafts reaction Friedlander quinoline synthesis Gabriel synthesis Grignard reaction Hell-Volhardt-Zelinski halogenation Products REACTOR

22 Reactor In Instant JChem

23 Reactor In JChem for Excel

24 Reactor In Plexus Suite Plexus Design

25 Naming Suite A reliable chemical name conversion and mining engine (2-butyl-4-chloro-1- {[2'-(2H-1,2,3,4- tetrazol-5-yl)-[1,1'- biphenyl]-4- yl]methyl}-1h- imidazol-5- yl)methanol losartan hyzaar cozaar lortaan Lozartan clopidogrel Trivial names docx Simple structures Generic structures OLE objects Internal ID-s pdf html Chemical strings CAS Numbers IUPAC names Tautomeric forms pptx text xls Salt forms

26 Naming Suite Document annotation

27 ChemCurator Computer-Assisted Document Curation and Analysis Compound Extraction View Compound list Project explorer Annotated document Selected structures

28 ChemCurator Computer-Assisted Document Curation and Analysis Compound Extraction View Annotated document Markush editor Structure checker Selected structures Example structures

29 Markush Editor Toolkit for the analysis of virtual combinatorial library and patent Markush structures - Handling complex Markush structures - Markush drawing and visualization - Enumeration - Automatic Markush generation (composer) - Real time interactive analysis against stucture lists (hit and non-hit visualization)

30 ChemLocator Chemical Search in Unstructured Data JChem in Shared Directories C:\\

31 Fate of a compound Store Synthesize, Purchase, Collect Register/Index Assay data, Experience accumulation Compound/Project Management Marvin Live Compliance Checker Instant JChem Compound Registration Biomolecule Toolkit

32 Marvin Live Molecule Design and Idea Management - Flexible interface - Harmonized CADD and design capabilities - Predictive models - Databases - CXN Calculated properties - 3D alignment - Protein surface visualization - Reaxys - KNIME - Pipeline Pilot Create, collect, challenge ideas in a project Rigid alignment 70 + plugins (ChemAxon + 3D party)

33 Compliance Checker Stay out of jail! - Combined software system and content package - Provide ways to check whether compounds are controlled according to the relevant laws of the countries of interest

34 Compliance Checker Coverage/Accuracy Country Pass Rate Canada 100% France 100% USA 99% UK 99.7% Sweden 100% Switzerland 100%

35 Instant JChem Desktop application for DB management to create, explore and share data Instant JChem Create, explore and share chemical and non-chemical data in local and remote databases without additional administration

36 Instant JChem Desktop application for DB management to create, explore and share data Key features - Advanced query builder - List management, domain search - Customizable database views - form designer - Integration of library enumeration - Molecular property and descriptor predictions - Charting options - Scripting for extension and customization - Data pivoting - New Molecule Matrix - Biomolecule Toolkit integration - JChem PostgreSQL Cartridge support

37 Compound Registration The best registration system on the market! Hierarchical storage o Parent structures o Salt/solvate forms o Batches/lots Multi-component structures Markush structures Parent Version 1 Batch 1 Batch 2 Version 2 Batch 3

38 Biomolecule Toolkit Bridge the gap between biology and chemistry API (Java and REST-ful) for Native HELM support (HELM, HELM2, xhelm) Standardization Centralized DB storage Registration of entities and batches with custom dbusiness logic Search by sequence/chemical structure/metadata Conversion to/from Mol/FASTA/HELM Property calculations

39 Biomolecule Toolkit Bridge the gap between biology and chemistry Integrates with Since v16.8.1: Instant JChem, planned: Plexus Connect Texelia BioScity, planned: IDBS E-Workbook

40 Biomolecule Toolkit Bridge the gap between biology and chemistry in Instant JChem - Store - Index - Search - unambiguous representation at sequence and atomic level for a diverse set of biomolecules: - peptides - oligonucleotides - proteins - antibody drug conjugates - including those containing unnatural and chemicallymodified components

41 Fate of a compound Analyse Store, Search and Display JChem Suite (Base + Cartridges) MadFast SS Plexus Suite Query/Display Comprehend

42 JChem Base Index, search and manage data: The best chemistry engine on the market! The heart of ChemAxon: Fast, invisible chemical backend you can rely on. Compliance Checker Instant JChem JChem Web Services Compound Registration Plexus Connect JChem for Excel JChem for SharePoint

43 JChem Cartridges Makes databases chemically intelligent: Oracle - PostgreSQL Fast chemical searches

44 Plexus Suite Plexus Connect: Instant data access for end-users on any web browser - The discovery user interface - Access, Display and Query scientific data - Web-based, thin client interface - Instant JChem for administration, form building

45 Plexus Suite Plexus Analysis: Find the needle in the haystack Easy and fast datasets correlations Curve fitting Linear regression

46 MadFast Similarity Search Faster similarity based search, overlap analysis and clustering Multiple datasets Real time similarity searches Similarity based overlap analysis of large sets Similarity search on extremely large datasets Fast similarity search and overlap analysis

47 Fate of a compound Publish Report JChem for Office Instant JChem Marvin Live Plexus Suite Reports Outcome

48 JChem for Office Microsoft Office applications (Excel, Word, PowerPoint, Outlook) with chemical intelligence Practical and effective chemical data analysis and reporting tool Direct data channeling from relational databases, Instant JChem or chemical data files Easy usage, in a known milieu: optimal learning curve with minimal cost of education

49 JChem for Office - Property calculations - R-group decomposition - Substructure search - Reaction-based enumeration - SAR-matrix generation

50 JChem for Office Reporting and presenting

51 Instant JChem and Marvin Live

52 Plexus Suite

53 Summary Design/Sketchers Marvin/Marvin JS BioEddie Property Calculation Reactor/Plexus Design Store, Search and Display JChem Suite (Base + Cartridges) Plexus Suite JChem for SharePoint MadFast SS Mine Create Register Comprehend Publish Naming/Annotating Chem Curator ChemLocator Chemicalize Compound/Project Management Marvin Live Compliance Checker Compound Registration Biomolecule Toolkit Instant JChem Report JChem for Office Instant JChem Marvin Live Plexus Suite

54 CHEMAXON PORTFOLIO Future Plans

55 ChemAxon Synergy as a platform ChemAxon supporting tools Compliance Checker Marvin Live ChemLocator DISCOVERY IJC/Connect Design DATA CAPTURE CompReg Assay Analysis ChemAxon Synergy (Inventory) 3rd PARTY TOOLS Query, Report Data Analysis Ontology Registration ELN Inventory Workflow Tools Modelling SAR reports Integrated 3 rd party tools and POCs Consultancy 55

56 Agenda - Presentations of ChemAxon solutions from Product Owners and Consultancy - ChemAxon solutions from our clients - Tools and solutions from our partners - Demo stations: - talk with Product Owners - hands-on tools and solutions

57 THANK YOU Aurora Costache, PhD