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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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| features |
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Easy enumeration of tautomers and evaluation of bioisosteric derivatives in one docking run. |
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New rule sets of permutations are easily generated by the user due to the SMARTS/SMIRKS like descriptions. |
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FlexX handles combinatorial libraries generated by FlexX-Permute as one molecule, so all placements of all docked derivatives are collected in one solution list and can be evaluated as a whole. This means the docking poses contain not only the score and conformation, but the exact chemical composition of the derivative as well. |
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Docking of scaffold based libraries is up to ten times faster than sequential docking of all derivatives and just two times slower than docking a single compound. |
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A rule set for enumeration of protonation states is provided with the FlexX-Permute module. |
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| status & availability |
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FlexX-Permute is currently in the beta-test-phase. Please contact us if you are interested in an evaluation.
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| contact |
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If you need more information concerning FlexX-Permute, please pose your question in the support center. Alternatively, send us your message or suggestions to FlexX-Permute@BioSolveIT.de.
Your feedback is very valuable and enables us to further develop and improve our software!
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m this link leads back to mother tool FlexX |
