20 th anniversary Serving drug discovery with cutting-edge - - PowerPoint PPT Presentation

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Aug 18, 2023 364 likes •512 views

20 th anniversary Serving drug discovery with cutting-edge software Dra Barna, PhD Application Scientist Live Chemistry in Microsoft Office Structure representation Chemical search R-group decomposition Import from files or databases

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20 th

Serving drug discovery with cutting-edge software

anniversary

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Dóra Barna, PhD

Application Scientist

Live Chemistry in Microsoft Office

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Structure representation Import from files or databases Naming and text conversion Physico-chemical properties Chemical search R-group decomposition SAR-matrix generation Virtual library enumeration

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Live molecules
Import from several sources
Chemical intelligence
Pre-defined display settings

for easy reporting

Well-known environment

JChem for Office

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Import

Chemical file
Relational database
JChem Web Services
Instant JChem, Plexus Suite
N2S and S2N conversion
Extracts structures from

documents

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Property calculations

Elemental analysis
Protonation, partitioning
H-bond donor/acceptor
Isomers, tautomers
Topology, geometry
Drug-likeness filters
Charge

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Chemical search

Substructure
Full structure
Duplicate
Superstructure
Similarity
Search options
Hit alignment

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Virtual library generation

Reaction-based library

enumeration

Reactivity and selectivity

prediction via empirical smart rules

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SAR-analysis

Decompose your molecules
SAR-matrix
Heat map
Report in PowerPoint

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Reporting

Pre-defined display options
Unified structure layout
Reports with „live” molecules
Shareable files

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Live demo

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?

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THANK YOU

dbarna@chemaxon.com