Bioisostere Tool
BAT or Bioisostere Analoging Tool is a tool designed by the Irwin Lab for the purpose of analoging molecules. The tool creates analogs through interchanging the substructures of target molecules through Bioisosteric transformations. Bioisosteres are molecular substituents that have similar chemical properties to another. As a result they can be interchanged to make molecules have more desirable properties or create molecules that mimic the effects of other molecules.
The tool can be accessed in two ways: One is a batch version of the tool through TLDR and the second is a compact interactive tool version called BAT.
Batch version
The batch version in TLDR can be accessed through the module called "bioisostere". The tool takes an input of the list of molecules through a text file and inputs of the amount of conservative, medium, and aggressive bioisosteric changes you would want for your molecules. The output files will be lists of analogs that are made through the batch tool. For example, if you put in 2 in the conservative changes and 0 in both medium and aggressive then you would generate two generations of conservative bioisosteric replacements. Each generation represents a single bioisoteric change per analog outputted.
Interactive version
The interactive version of the tool can be accessed at the BAT.docking.org(soon to come!). It is a simple version that can only do one molecule at a time and won't output as many results as the batch version can. The tool is made to be as simple as it possibly can. The tool takes in an input of the molecule through a drawing function or a SMILES pattern and outputs a list of analogs with single a bioisosteric transformation. All bioisosteric transformations are listed within the transformations tab of the tool.
Any inputs of additional bioisosteric transformations can be requested by emailing mtsukanov at berkeley dot edu. Send in a list of working reaction SMARTS and he will do his best to implement them as quickly as possible into both of the version of the ABBB tools.