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Fragment replacement for Medicinal Chemistry | ||||
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| Brood:
Fragment replacement for Medicinal Chemistry | ||||
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We recognize that not everyone has a multiconformer database of fragments readily available. For this reason, we have included a database of molecular fragments to search for bioisosteres. While we are certain that our databases are reasonably complete, we recognize that some users may want to develop their own fragment databases. Fragmentation exercises are straightforward with many cheminformatics toolkits and strategies are available in the literature [7].
User generated databases should contain fragments with at least one external ``attachment point'' designated by a bond to a dummy atom or ``R-group'' depending on the file format. In addition, each fragment in the user defined fragment database should have pre-generated conformer ensembles.
The Brood distribution includes two programs to aid users in generating their own databases, Chomp and dbhelper.
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Fragment replacement for Medicinal Chemistry | ||||
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