Automated molecule editing in molecular design

RT @joaquinbarroso: Brazil 🇧🇷 is owed a Nobel Prize. Here’s to the great Brazilian science being further recognized

RT @joaquinbarroso: Brazil 🇧🇷 is owed a Nobel Prize. Here’s to the great Brazilian science being further recognized

RT @joaquinbarroso: Brazil 🇧🇷 is owed a Nobel Prize. Here’s to the great Brazilian science being further recognized

Brazil 🇧🇷 is owed a Nobel Prize. Here’s to the great Brazilian science being further recognized

@LuBruGonzaga @joaquinbarroso @LatinXChem @Teachforaliving @vela_group @jpsbq This could quite possibly be the only cheminformatics article that cites the 1909 study (ref 58) that really should have won a Nobel for Carlos Chagas (and Brazil) https://t.co

@D_B_McConnell Main attractions for me are shape, geometry and high C-H bond dissociation energy (rather than as Ph bioisostere). Also good for tuning amine pKa and there is some discussion in: https://t.co/nhLQpDis64

@wpwalters Matched molecular pair analysis was actually introduced using reaction transforms (applied with Leatherface) and, in #cheminformatics terms, #MMPA can be seen as a search for relationships between structures. https://t.co/nhLQpDis64

@jchodera Some transformations (e.g. amide reversal) are 'degenerate' and need to focus on variation ( #MMPA in https://t.co/tDA5FtogI1 )

@olexandr @curiouswavefn @rguha Amide reversal can be seen as MMP transformation https://t.co/tDA5FtogI1

@curiouswavefn @rguha Sure. I have called 'reversed' amides matched molecular pairs https://t.co/tDA5FtogI1

@baoilleach @janhjensen @caspersteinmann Canonical #tautomer definition also works for resonance forms https://t.co/tDA5FtogI1

@davidlmobley @philipwfowler Cyclopropyl really is a cool substitiuent (you & @jchodera may be familar with ref 31): https://t.co/tDA5FtogI1

RT @pwk2013: @janhjensen 1-Methylpiperazine at physiological pH is good test case and you may also find this of interest https://t.co/tDA5F…

@janhjensen 1-Methylpiperazine at physiological pH is good test case and you may also find this of interest https://t.co/tDA5FtogI1

@curiouswavefn @rguha @BaranLabReads @Chemjobber @Dereklowe Evolution of Leatherface molecular editor described https://t.co/tDA5FtFRzz 4/4

@nathanbroon Small rings may be more metabolically stable? (2/2) https://t.co/tDA5FtogI1

@all_isee @MatToddChem A couple of refs and some discussion of cyclopropane in metabolic context here http://t.co/tDA5FtFRzz 2/2

@MedChem_DGBrown @Dereklowe Cyclopropyl base-weakening & greater CH bond dissociation energy compared to other alkyl http://t.co/tDA5FtFRzz

@curiouswavefn There are parallels between FEP and MMPA ( http://t.co/tDA5FtoOxz ) that you might want to mention if attending workshop.

@nmsoftware MMPA is (1) type of local QSAR (2) data-analytic equivalent of FEP http://t.co/tDA5FtoOxz

@carmendrahl Interesting parallel. Geometric similarities. Got some cyclopropane refs relevant to medchem in: http://t.co/oBUTZPkU6C

Cyclopropyl: Stronger CH bond & more base-weakening than typical alkyl. #MolDesTips #realtimechem See also http://t.co/tDA5FtFRzz …

Cyclopropyl: Stronger CH bond & more base-weakening than typical alkyl. #MolDesTips #realtimechem See also http://t.co/tDA5FtFRzz …

Cyclopropyl: Stronger CH bond and more base-weakening than typical alkyl. #MolDesTips See http://t.co/tDA5FtFRzz (paywall) for more.

MUDO, child of Leatherface. Tautomers, matched molecular pairs and some other stuff. All done with OEChem. http://t.co/tDA5FtFRzz