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

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 chemistry is relevant: R&D, teaching, knowledge management Our values Budapest, Hungary by night – Best-in-market chemical representation – Exhaustive API support in all signature HQ: Budapest, Hungary products – Listen to users and make them happy!

Solving Challenges Chemical and biological intelligence in your environment – 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

Represent Standardize Store/Search Draw/Query EHWSYXLRP

Represent Standardize Store/Search Draw/Query Strip salts/solvents, Remove explicit hydrogens, Neutralize structure, Aromatize, Standardize functional groups, Canonicalize Structure

Represent Standardize Store/Search Draw/Query JChem Suite : Solving chemical problems faster – 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 Base, JChem PostgreSQL Cartridge, JChem Oracle Cartridge

Represent Standardize Store/Search Draw/Query Marvin JS BioEddie

Compound Registration … Store any data in a controlled way – 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)

Marvin JS Position variation The chemical sketcher Query atom Homology group Query bond List/NOT list R-group query Link-node

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

Biomolecule Toolkit • 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

BioEddie

BioEddie Collapse Expand

What is the informatics problem? Cheminformatics Sequence based tools 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 Representation? (C(=O)C[C@@H]([C@]4([C@H]1O4) C Tools? )OC(=O)[C@H](C)N(C)C(=O)CCS)C ) \C)OC)(NC(=O)O2) O Bioinformatics Chemical structure-based tools

Agnostic registration Perception engine MRV SMILES MDL Mol Compound Biomolecule Registration Registration HELM FASTA Small molecules Large molecules

E-Workbook as a single platform

Do you have questions? Get in touch with us! atomin@chemaxon.com