@alessio_lodola @LindorffLarsen @MichaelVLeVine @jchodera Even 1 mM affinity can be exploited if the binding is genuine: "In fragment screening the power of the assay is defined by the weakness of binding that can be measured reliably" https://t.co/G1IA4f5
@CMorrisonLab @LouisRedux @Chemjobber My view is that primary objective of library design is to cover relevant chemical space in an optimal manner. This article is getting a bit dated but it may be helpful when you're making decisions about which library t
@hellerm2 @curiouswavefn An approach that I've used in library design (especially for #FBDD) is to restrict extent of substitution (#SMARTS is useful for this) to select the most structurally prototypical compounds first. Some background is presented in ht
@NavinPokala @ACSCentSci @CarolynBertozzi @UChicagoIME @UCIChemistry Coverage of relevant chemical space in an efficient manner is one objective in design of compound libraries for screening against targets of interest and I would not describe that design
@chemsmith @ACSCentSci @CarolynBertozzi @UChicagoIME @UCIChemistry In #CombiChem and screening library design, one objective is typically to cover #ChemicalSpace efficiently. This is different to designing a compound to be drug but process is still rationa
I'd done a talk so I already had the figures #HonestChemTitles http://t.co/kZlFXyusAG
Remembered analyzing HTS output using Flush and de-crapper software http://t.co/kZlFXz3F7k #WorldToiletDay #realtimechem
Remembered analyzing HTS output using Flush and de-crapper software http://t.co/kZlFXz3F7k #WorldToiletDay #realtimechem
@nathanbroon I tend not to do QSAR but his will give idea how I like to do library design. Coverage is the key. http://t.co/wkEi4ymwfe