@alessio_lodola @london_lab @covid_moonshot @jchodera For pKa, I found a value of 7.0 for an amide with 3,4-thiadiazolylamide and would expect value for Moonshot comp to be higher (less acidic). See SM03 in: https://t.co/TK2tGFZpP3
RT @davidlmobley: The #SAMPL pKa measurement paper is out! https://t.co/6ez7m0enwb
RT @_Mehtap_Isik_: Our new paper "pKa measurements for the #SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments" discu…
RT @_Mehtap_Isik_: Our new paper "pKa measurements for the #SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments" discu…
RT @_Mehtap_Isik_: Our new paper "pKa measurements for the #SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments" discu…
RT @_Mehtap_Isik_: Our new paper "pKa measurements for the #SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments" discu…
RT @_Mehtap_Isik_: Our new paper "pKa measurements for the #SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments" discu…
The #SAMPL pKa measurement paper is out!
RT @_Mehtap_Isik_: Our new paper "pKa measurements for the #SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments" discu…
Our new paper "pKa measurements for the #SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments" discusses data collection, pKa measurement types, and how micro/macro pKas must be interpreted for evaluation of computational predictions. h