Roland Knispel BIOEDDIE Bio Eddie JS application for

Roland Knispel BIOEDDIE

Bio. Eddie - JS application for all major browsers - Easy editing - No-structure components - Native support for MOL/HELM/sequence - Customizable views - Multi-level annotations

New in Bio. Eddie Highlight monomers with free attachment points when drawing bonds Append/prepend/insert monomers to sequences Add/edit domain annotations Display chemical structure of molecule Scrollbars when molecule does not fit on canvas

In the pipeline - Expand monomers on canvas - More UX and productivity improvements - Multi-selection

Roland Knispel BIOMOLECULE TOOLKIT

Biomolecule Toolkit API (Java and REST-ful) for – – Native HELM support (HELM, HELM 2, x. HELM) 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

New in Biomolecule Toolkit Experimenting with Bio. Java for adding bioinformatics capabilities Compatible with Java 8 and higher Improvements in MOL 2 HELM conversion Improved HELM 2 support Registration of non-structure entities (Cell lines, viruses and other bio-assets)

In the pipeline - Lot level handling - Improved annotation handling - Genealogy capture - Application security (authentication, rolebased authorization) Goal: Establish Biologics registration solution on par with Compound Registration

USE CASE Informatics support for peptide discovery

SAR-driven design* How to make transition seamless How chemist refines structure Original Modified How SAR is performed *See Joshua Bishop, Merck (MSD), UGM presentation, 2017, San Francisco

Biomolecule Toolkit Integration at Heptares* • • • Registration of peptides in CTAB format CTAB generated via interconversion of HELM strings Error-prone manual drawing of peptides by users Drastic reduction of errors in database registration At the core of curated database of peptide and chemical monomers ~400 Amino acid residues ~200 Chemical groups Monomer DB HELM Generation Sequence Analysis MOL Block current planned Manual Curation via Chem. Axon Biomolecule Toolkit RESTful API and Bio. Eddie Molecule Registration *See Conor Scully, Heptares, UGM presentation, 2018, Budapest Molecule Display Library Enumeration