The nature of #LigandEfficiency has section on #fragment-based #DrugDesign and presents approach to normalization of activity with respect to molecular size that is applicable to irreversible inhibition @covid_moonshot @DiamondLightSou @london_lab https:/
@SuperScienceGrl With respect to prediction of biological activity, simple may better identify interesting SAR as discussed in 'Alternatives to ligand efficiency for normalization of affinity' section at near end of https://t.co/2xu214v5cB
@rguha I keep a bottle of the finest cachaça mineira (present from @danielgedder) on my desk at home which provided essential inspiration while writing #NoLE https://t.co/2xu214dtO1
@CMorrisonLab @LouisRedux @Chemjobber Good idea to wary of themed libraries (Ro3; 3D) since the themes may hide a lack of attention to library coverage. 'Ligand efficiency and fragment-based design' section in linked article may be helpful and https://t.co
@TheUnknownChem1 "... but that's Milo's job. Your job is to lead us in prayers, and from now on you’re going to lead us in a prayer for more ligand efficiency in every project. Is that clear? I think more ligand efficiency is something really worth praying
RT @pwk2013: The nature of #LigandEfficiency also covers binding #thermodynamics, property-based #DrugDesign and #fragment-to-lead optimiza…
The nature of #LigandEfficiency also covers binding #thermodynamics, property-based #DrugDesign and #fragment-to-lead optimization (re-post) #F2L #metrics #FBDD #FBLD https://t.co/2xu214v5cB
"I could order my own consumables, too, but that’s Milo’s job. Your job is to lead us in prayers, and from now on you’re going to lead us in a prayer for more #LigandEfficiency in every project." #cheminformatics #MedChem #DrugDesign #FBDD #FBLD https://t
Was thinking about #Bullingdon alumni when I wrote "A large absolute value of a residual can be seen as a type of activity cliff [37, 38] and the most interesting SAR is likely to be associated with the most deviant values." https://t.co/2xu214v5cB
It has been asserted [31] that “fragment hits form high-quality interactions with the target” although it is not clear if interaction quality involves aesthetic aspects in addition to the physical forces more usually associated with molecular recognition h
@AndreasBenderUK @eperlste @A_Aspuru_Guzik @NatureBiotech @InSilicoMeds @biogerontology @UofT @VectorInst @WuXi_AppTec @healx Remember that unbound, intracellular concentration of a compound cannot generally be measured in vivo and consider controllability
@JasonColeCCDC I would observe and analyse responses of potency to molecular size and/or lipophilicity as outlined in 'Alternatives to ligand efficiency for normalization of affinity' section in 'The nature of ligand efficiency': https://t.co/2xu214dtO1
@macinchem @SygnatureDiscov Agreed! Users also need to be able to see data. "Sample bias can be significant, even in large datasets, as exemplified by divergent conclusions of two apparently similar studies with respect to the relationship between pharmaco
@MedChemica You might want to take a close look at the comments on both the PNAS article and the FQ metric made in 'The nature of #LigandEfficiency (see 'Maximal quality of ligands and fit quality' section): https://t.co/2xu214v5cB
@AndreasBenderUK @curiouswavefn To do true #DrugDesign we need to first define (and then predict) controllability of exposure. However, unbound intracellular concentration cannot currently be measured in vivo: https://t.co/2xu214v5cB
RT @pwk2013: @vijaypande @curiouswavefn @Dereklowe @enfeinberg Second paragraph of this #LigandEfficiency article sums up my top level view…
@vijaypande @curiouswavefn @Dereklowe @enfeinberg Second paragraph of this #LigandEfficiency article sums up my top level view of what #DrugDesign is about (articles by you & @jchodera [11] @zoecournia [12] and @nathanbroon [13] are cited therein): htt
@RSC_BMCS @SygnatureDiscov @RSC_CICAG @RoySocChem @Dereklowe @EuroMedChem @MedChemComm @JMedChem @NatRevDrugDisc This #LigandEfficiency article may also be relevant to #Ro5 https://t.co/2xu214v5cB
@JCIM_ACS Both the #ActivityCliff concept and #LigandEfficiency can be seen as part of a broader framework of sensitivity of chemical behavior to structural change that was introduced by #Hammett in the late 1930s: https://t.co/2xu214v5cB
@DDU_Dundee If thinking of using #LigandEfficiency then you need to be aware that perception of efficiency depends on the concentration unit in which affinity is expressed. See this article for more details #SOSID2019 https://t.co/2xu214v5cB
@callin_bull The problems associated with #LigandEfficiency #metrics (touted as useful for #DrugDesign by many 'thought leaders' and some of Pharma's Finest Minds) also stem from the use of an arbitrary reference point https://t.co/2xu214v5cB
RT @pwk2013: The nature of #LigandEfficiency may also provide useful insight into #molecular recognition/interactions for #DrugDesign and #…
The nature of #LigandEfficiency may also provide useful insight into #molecular recognition/interactions for #DrugDesign and #MedChem (re-post) #PhysChem #thermodynamics #cheminformatics #PharmChem #chemtwitter #JCheminf https://t.co/2xu214v5cB
@hellerm2 @curiouswavefn Extent of substitution can be seen as a measure of #MolecularComplexity and the philosophy is similar to Needle Screening that predates Hann et al. Some of the discussion in Nature of #LigandEfficiency may also be relevant to the q
@ye_che I have suggested that the contribution of an intermolecular contact to affinity is not an experimental observable. See 'Thermodynamic aspects of ligand-protein association' section in https://t.co/2xu214v5cB
@KenStineman @KaitAKelleher One of the challenges for prediction of effects (both therapeutic and adverse) of drugs is that it is not generally possible to measure the unbound intracellular concentration of a drugs in live humans. Intro of this #OpenAccess
@CzodrowskiPaul Worth remembering that contribution of an intermolecular contact to affinity (or to changes in enthalpy and entropy associated with binding) is not an experimental observable (see #Thermodynamic aspects of ligand-protein association in: htt
Featured paper from Journal of Cheminformatics: The nature of ligand efficiency https://t.co/dR6PIqhOr7
@DivaAmon @AnjGanase It's very nice there and there's always a cooling breeze. That article is actually my second from Blanchisseuse and I wanted to include the pole number in the address but T&TEC have been messing with the poles. Here's the link for
@adrian_roitberg @luisbaraldo Even if equilibrium constant defined as a dimensionless number, still need to account for its dependence on standard concentration (e.g. tautomeric equilibrium does not depend on standard concentration). See thermodynamics se
"I could order my own consumables, too, but that’s Milo’s job. Your job is to lead us in prayers, and from now on you’re going to lead us in a prayer for more #LigandEfficiency in every project." (re-post) #DrugDesign #MedChem #cheminformatics #Catch22 ht
RT @pwk2013: @stuartcantrill Esteemed Prof Cantrill FRSP I would like to nominate The Nature of #LigandEfficiency (link attached) for #Pe…
@stuartcantrill Esteemed Prof Cantrill FRSP I would like to nominate The Nature of #LigandEfficiency (link attached) for #PedantsCorner in your most Impactful Journal. It is very pedantic (even by your standards) I remain, Sir Your obedient servant htt
The nature of ligand efficiency https://t.co/wTbN6TlTv8 #jcheminf
The nature of ligand efficiency. https://t.co/fSGyfvxVGz https://t.co/bZEWroGlQx
RT @pwk2013: The nature of #LigandEfficiency (@ChemRxiv #preprint) is published in @jcheminf and I thank @MichaelKGilson @Dereklowe @ElisaT…
RT @pwk2013: The nature of #LigandEfficiency (@ChemRxiv #preprint) is published in @jcheminf and I thank @MichaelKGilson @Dereklowe @ElisaT…
RT @jcheminf: new: "The nature of ligand efficiency" https://t.co/rxxRtwiyzN https://t.co/tzXaTQbjxX
RT @pwk2013: The nature of #LigandEfficiency (@ChemRxiv #preprint) is published in @jcheminf and I thank @MichaelKGilson @Dereklowe @ElisaT…
RT @pwk2013: The nature of #LigandEfficiency (@ChemRxiv #preprint) is published in @jcheminf and I thank @MichaelKGilson @Dereklowe @ElisaT…
RT @pwk2013: The nature of #LigandEfficiency (@ChemRxiv #preprint) is published in @jcheminf and I thank @MichaelKGilson @Dereklowe @ElisaT…
RT @pwk2013: The nature of #LigandEfficiency (@ChemRxiv #preprint) is published in @jcheminf and I thank @MichaelKGilson @Dereklowe @ElisaT…
RT @pwk2013: The nature of #LigandEfficiency (@ChemRxiv #preprint) is published in @jcheminf and I thank @MichaelKGilson @Dereklowe @ElisaT…
The nature of #LigandEfficiency (@ChemRxiv #preprint) is published in @jcheminf and I thank @MichaelKGilson @Dereklowe @ElisaTelisa @curiouswavefn #cheminformatics #MedChem #MolecularRecognition #thermodynamics #DrugDesign https://t.co/X3FFImJ2El
RT @jcheminf: new: "The nature of ligand efficiency" https://t.co/rxxRtwiyzN https://t.co/tzXaTQbjxX
RT @jcheminf: new: "The nature of ligand efficiency" https://t.co/rxxRtwiyzN https://t.co/tzXaTQbjxX
RT @jcheminf: new: "The nature of ligand efficiency" https://t.co/rxxRtwiyzN https://t.co/tzXaTQbjxX
new: "The nature of ligand efficiency" https://t.co/rxxRtwiyzN https://t.co/tzXaTQbjxX