Best of Cheminformatics and Biologics in Data Management ChemAxon - - PowerPoint PPT Presentation

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best of cheminformatics and biologics in data management
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Best of Cheminformatics and Biologics in Data Management ChemAxon - - PowerPoint PPT Presentation

Sep 01, 2023 203 likes •380 views

Anna Tomin, PhD Best of Cheminformatics and Biologics in Data Management ChemAxon Fingerprint Our success Cheminformatics tools since 19 years >50 partner vendors, >800 customers, >300k users Presence wherever

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Best of Cheminformatics and Biologics in Data Management

Anna Tomin, PhD

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HQ: Budapest, Hungary

ChemAxon Fingerprint

Budapest, Hungary by night

Our success

– Cheminformatics tools since 19 years – >50 partner vendors, >800 customers, >300k users – Presence wherever chemistry is relevant: R&D, teaching, knowledge management

Our values

– Best-in-market chemical representation – Exhaustive API support in all signature products – Listen to users and make them happy!

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– Providing solutions for user needs and workflows – Creating chemical / biological content smoothly – Capturing, storing, retrieving and analyzing ambiguous and unambiguous data – Supporting discovery – Hiding complexity - reliable backend

Solving Challenges

Chemical and biological intelligence in your environment

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Represent Standardize Store/Search Draw/Query

EHWSYXLRP

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Represent Standardize Store/Search Draw/Query

Strip salts/solvents, Remove explicit hydrogens, Neutralize structure, Aromatize, Standardize functional groups, Canonicalize Structure

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Represent Standardize Store/Search Draw/Query

– Full structure, substructure, superstructure and duplicate matching – Similarity search – Tautomer search – Relevance sorting – Higher database performance – Real time query speed – Moving with chemical engines to the cloud JChem Suite: Solving chemical problems faster

JChem Base, JChem PostgreSQL Cartridge, JChem Oracle Cartridge

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Represent Standardize Store/Search Draw/Query

Marvin JS BioEddie

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– Modern web interface – Most advanced chemistry on the market

  • Configurable Business rules (Standardizer and Structure Checker)
  • Hierarchical storage
  • Staging area
  • Advanced chemical intelligence

– Stereochemistry (Stereo Analyzer) – Tautomer duplicate check – Multicomponent handling – Salt and solvate handling – “No-structure” registration

– API (Java and REST-feul)

Compound Registration

… Store any data in a controlled way

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Marvin JS

The chemical sketcher

List/NOT list Link-node Query atom Query bond Position variation R-group query Homology group

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A platform toolkit for working with sequence-based molecules from discovery through manufacturing. Any size, any type!

Biomolecule Toolkit

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  • API (Java and REST-ful) for

– Native HELM support (HELM, HELM2, xHELM) – Standardization – Centralized DB storage – Registration of entities and batches with custom business logic – Search by sequence/chemical structure/metadata – Conversion to/from Mol/FASTA/HELM – Property calculations

Biomolecule Toolkit

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BioEddie

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BioEddie

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What is the informatics problem?

MYRMQLLSCIALSLALVTNSAPTSSSTKK T QLQLEHLLLDLQMILNGINNYKNPKLTRM L TFKFYMPKKATELKHLQCLEEELKPLEEV L … C[C@@H]1[C@@H]2C[C@]([C@@H]( /C=C/C=C(Cc3cc(c(c(c3)OC)Cl)N (C(=O)C[C@@H]([C@]4([C@H]1O4) C )OC(=O)[C@H](C)N(C)C(=O)CCS)C ) \C)OC)(NC(=O)O2) O

Cheminformatics Bioinformatics

Representation? Tools?

Chemical structure-based tools Sequence based tools

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Agnostic registration

MRV SMILES MDL Mol HELM FASTA

Compound Registration Biomolecule Registration Perception engine

Small molecules Large molecules

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E-Workbook as a single platform

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Do you have questions? Get in touch with us!

atomin@chemaxon.com