Synple & eXplore Virtual Space
Documentation
Library Reaction information (cookbook) and general overview
Overview over properties of compounds in the virtual spaces
Overview over data structure of library files
Synple Virtual Libraries
Enumerated 5 billion (NEW)
Number of reaction steps: 1-3
Building blocks: up to 200 USD
Full potential space: 7 trillion
Enumerated space: up to 5 billion
Data contains price descriptor as guideline
All Synple reactions represented (see Cookbook)
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5 Billion enumerated set
500 Million enumerated random sample
50 Million enumerated random sample
Non-Enumerated Library
Non-enumerated datasets available as:
- Building block files and SMARTS
- Synthons
Full potential space: 7 trillion
Download
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eMolecules Virtual Libraries (eXplore)
Enumerated - only 1-step reactions
Available space fully enumerated
Number of reaction steps: 1
Building blocks: <750 USD
Full potential space: 1.2 billion
Enumerated space: 1.2 billion
Data contains price descriptor as guideline
Reactions (see Cookbook):
rxn101, 102, 108, 110, 113
rxn205, 208, 209
rxn302, 303, 316, 319, 322
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1.2 Billion enumerated set
100 Million enumerated random sample
10 Million enumerated random sample
Non-Enumerated Library
Non-enumerated datasets available as:
- Building block files and SMARTS
- Synthons
Full potential space: 4 trillion
Download
(Login required)
Library Archive
Synple Virtual Libraries 2024
Diversity Library 09.24
Library Enumerated for maximum product diversity:
Number of reaction steps: 1-3
Building blocks: not-restricted
Full potential space: 7 trillion
Enumerated space: up to 1 billion
Download:
Low Cost Library 09.24
Library Enumerated from low-cost building blocks:
Number of reaction steps: 1-3
Building blocks: building block cost <50 USD
Full potential space: 150 billion (BB restriction)
Enumerated space: up to 1 billion
Download: