[ccp4bb] Announcement: Beta test of software for picking compounds for binding analysis

- Protein crystallography

Main steps:

- Protein purification
- Crystallisation

Special:

- Programs for crystallography
- X-ray detectors

Basic tutorials:

   - Chemistry
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   - Amino Acids

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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Date: 2009-09-11

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Subject: Announcement: Beta test of software for picking compounds for binding analysis
From: John Badger jbadger1 {- at -} SAN {- dot -} RR {- dot -} COM
Date: 2009-09-11

The SDsearch application is intended to allow crystallographers and other
structure analysts quickly find analogs of known ligands or build small
fragment/scaffold libraries without incurring the cost or requiring the technical
resources needed to establish commercial database software. For example,
the software could be used to find sets of compounds related to ligands found
in earlier crystal structure analysis that might be candidates for testing for
binding in ongoing experiments.

The software is geared to efficiently search and cherry-pick from the large
collections of compounds available from commercial chemical vendors. Search
criteria include chemical properties (molecular weight, numbers of H-bond
donors, acceptors, polar surface area, solubility, numbers of rotatable bonds)
and chemical substructures (for example, particular cores or side groups). The
software has been successfully used to create small libraries of low molecular
weight compounds ('fragments' or 'scaffolds') for screening by crystallography
and activity assay.

The current version of this software runs on Windows but other OS support
may follow. The software is available for testing by either academic or
commercial researchers.

Please contact info1.dgtech@gmail.com (not my email!) in order to obtain the
distribution.

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: Molecular replacement with merohedarlly twinned data
From: Randy Read rjr27 {- at -} CAM {- dot -} AC {- dot -} UK
Date: 2009-09-11

Next message:
Subject: Preparation of seed-stocks without seed-beads
From: james09 pruza james09xtal {- at -} GMAIL {- dot -} COM
Date: 2009-09-12