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ChirBase for ACD/Labs

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Index

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Introduction

Basic concept of ChirBase

What is the ChirBase Browser?

What you need to get started?

The Query Assistant

Main Data Fields

The different sections available in ChirBase

Chiral separations

Chiral selector database

Chiralchrom Pool

Bibliography search

Data manager

Under Browse Mode

Viewing a separation summary

Viewing literature references

Viewing CSP information

Viewing separation conditions

Viewing a table of sample structures

Viewing separations in a table

Viewing the full separation data

Structure Searching

Structure Search Types

Building a structure query to retrieve exactly a given class of compounds

Searching Examples

Concepts and strategies

How to

Display all the database entries

Define a Search Domain

Save or Export a list

Merge, intersect, or subtract lists in the database

Find all the separations that are part of the current displayed reference

Revise a query

 

 

Revising a query

 

if you retrieved no records or too few records (Substructure Search):


Check that your search domain is set to the entire database.

Change the structural constraints in your query.  Add query features to allow a more general search of your class of compound

 

For example:

remove any neutral fragments which are not near the chiral centers

remove any explicit bonds or atoms that are not required

change bond types to increase bond variation

use the atom query features List and add the feature Q (any hetero atoms), or the feature A (any atoms) to increase atom variation

remove stereochemical requirements.

Try a 'multiple-fragment' query.

 

If you retrieved  too many records:

 

Refine the structural constraints in your query, and then search the same list.

 

For example:

limit substitution at specific positions with explicit hydrogens

change bond types to force the retrieval of solely rings or solely chains

restrict atom or bond variation with explicit atoms or bonds

 

Save a list of the records retrieved, refine your query, and then search the saved list.

Save a list of the records retrieved, conduct an additional search for compounds that you want to exclude (and save them), and then subtract the two lists

 

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