@alex_mackerell [3/3] Bear in mind that a protein-ligand contact can be destabilizing without being inherently repulsive and the contribution of protein-ligand contact to affinity is not an experimental observable (the second point is discussed in: https:/
@KRHornberger In NoLE I observed "... the most interesting SAR is likely to be associated with the most deviant values" (the somewhat obscure wording was quite deliberate and celebrates the antics 🐷🐷🐷of Parliament's Eton-Oxford mafia) https://t.co/2xu214
@carolvorders I've always found it rather droll that naughty Tories are punished by not being whipped and I wrote that "the most interesting SAR [a piece of drug design jargon] is likely to be associated with the most deviant values" with naughty Tories in
@KRHornberger There are other problems: "Sample bias can be significant, even in large datasets, as exemplified by divergent conclusions of two apparently similar studies [41, 46] with respect to the relationship between pharmacological promiscuity and mol