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FlexX-Permute is an extension of FlexX that allows the creation of small combinatorial libraries of chemical analogues based on a known scaffold.
One important example is the enumeration of different protonation states and tautomeric forms of a compound. A small set of rules describing the different protonation states of functional groups allows for fast enumeration of all possible protonation states of a compound.
A compound containing several titratable groups yields to 2n possible protonation states.
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Unsure which protonation state is the right one for docking?
Let FlexX find out for you. |
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Unsure if an active compound is missed due to slight chemical differences in a functional group like replacements of Methyl by CF3 or a Chlorine?
FlexX-Permute allows the evaluation of such derivates on the fly within one docking run. |
The protonation state / derivative combinatorial library is formed from the known scaffold using a set of distinct rules that tell FlexX how the analogues are to be formed. These rules are SMARTS/SMIRKS based transformation rules and can be extended by the user for their own requirements.
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