From Library Design to Compound Delivery Data Management in a CRO Perspective. Csaba Peltz ComInnex Inc. ChemAxon User Meeting Budapest 2017
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1 Frm Library Design t Cmpund Delivery Data Management in a CRO Perspective Csaba Peltz CmInnex Inc. ChemAxn User Meeting Budapest 2017
2 Cntents CmInnex Overview Use Case: Cmpund Library Services Library Design Strategy KNIME-based Wrkflws Integratin f Tls Prductin ELN/LIMS System Cmpnents and Cnnectin Pints Typical Lab Sftware Architecture 5/11/2017 ChemAxn User Meeting Budapest
3 CmInnex Overview 25 years f experience (as CmGenex/AMRI/CmInnex) in wrking with tp pharma cmpanies frm US-Eurpe-Japan A drug discvery service prvider fr pharma, bitech and agrchemical industries: - Screening cmpund libraries - Nvel scaffld design - FTE based custm chemistry and medchem - Fixed fee custm synthesis Unique cmbinatin f technlgies and knw-hw - Technlgy-enabled chemistries - Integrated prductin IT system - High thrughput chemistry and purificatin 5/8/2017 3
4 Use Case: Cmpund Library Services 1. Small scale structure design Cre structure design Reactin generatin fr the selected prducts Standardizatin Fcus n feasibility and nvelty Technlgy enabled aspects 2. Library building Cllecting building blcks, reagents Library generatin Ordering f reagents KNIME wrkflw with ChemAxn tls Data cllected frm the ELN and the new cre design Library enumeratin Cst ptimizatin Prductin f cmpunds Delivery and/r strage 3. Prductin f selected cmpunds KNIME ELN/LIMS cnnectin Substructure Diversity Sample / vial / cntainer handling NMR assignment Stardardizatin, uniqueness checking, capturing prductin inf 4. Analysis-purificatin-assignment-delivery Phys chem prperty Sterechemistry Qualitative analysis Purificatin LIMS cntrlled 5/11/2017 ChemAxn User Meeting Budapest
5 5/11/2017 ChemAxn User Meeting Budapest
6 Library Design Strategy Key Intermediate Synthesis Ring saturatin Parallel Chemistry 1-3 traditinal chemistry steps Technlgy Enabled step Library synthesis with prprietary scaffld Traditinal chemistry sequence ensures large chem-type diversity amng key intermediates and final libraries Technlgy-enabled step with prprietary synthetic knw-hw Enhances IP security and nvelty via unique technick Increases synthetic scpe and success rate 5/8/2017 6
7 KNIME-based Wrkflws Cllecting building blcks, reagents Diversity Cst ptimizatin Library enumeratin Sterechemistry Library generatin Substructure Phys chem prperty Reactin generatin fr the selected prducts 5/11/2017 ChemAxn User Meeting Budapest
8 Integratin f Tls Library enumeratin Reactr Prperty Calc. plugins Substructure MlSearch KNIME / RDKit- Pythn KNIME cntrls the design prcess Diversity calculatins custm Pythn mdule (t be incrprated in KNIME) Sterechemistry Chemistry knw hw incrprated int the enumeratin Diversity calculatins 5/11/2017 ChemAxn User Meeting Budapest
9 Prductin ELN/LIMS System Standardizatin Purificatin NMR assignment Ordering f reagents Qualitative analysis Delivery and/r strage Prductin f cmpunds Sample / vial / cntainer handling 5/11/2017 ChemAxn User Meeting Budapest
10 Cmpnents and Cnnectin Pints Inventry and lgistics: reagents, vials, rders, etc. LIMS features: analytical requests, autmatin... ELN features: prcedures, stichimetry, etc. Reactin tree handling Structure searches (duplicate, full fragment, substr.) Nn-chemical data management JChem + Standardizer Cmpund, prductin, reagent, inventry, analytical measurement data 5/11/2017 ChemAxn User Meeting Budapest
11 Typical Lab Sftware Architecture CmInnex aspects: Instrument data uplad autmated as much as pssible Strict prject handling Visualize the status f a prductin/cntainer frm its creatin t delivery/strage Tw-way integratin with the design wrkflws: New libraries autmatically feed target reactins int the ELN Selectin f reagents based n previus usage, price, etc. Tigg, Jhn Building a Smart Labratry. Scientific Cmputing Wrld /11/2017 ChemAxn User Meeting Budapest
12 Summary Integratin f the tls, minimal user interventin shuld be required Pwerful tls Guide/cntrl the design/prductin prcess Requirements 5/11/2017 ChemAxn User Meeting Budapest
13 Thank yu fr yur attentin! 5/11/2017 ChemAxn User Meeting Budapest
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