The nature of ligand efficiency
Computational Chemistry Daily,
jcheminf.biomedcentral.com - Ligand efficiency is a widely used design parameter in drug discovery. It is calculated by scaling…
jcheminf.biomedcentral.com - Ligand efficiency is a widely used design parameter in drug discovery. It is calculated by scaling…
Paramin panoramaCrystallographic fragment screens have been run recently against the main protease (at Diamond) and the Nsp3…
I'll examine an article entitled ‘Mapping the Efficiency and Physicochemical Trajectories of Successful Optimizations’ (YL2018…
Regular readers of this blog will know that I have an interest, which some might term an obsession, with units. At high school…
In this post, I'll be responding to a couple of articles in the literature that cited our gentle critique of ligand efficiency…
I'll be taking a look at a Real-World Perspective on Molecular Design which has already been reviewed by Ash. I don't agree…
So I was wrong all along about LELP. I now have to concede that the LELP metric actually represents a seminal contribution to…
One recurring theme in this blog is that the link between physicochemical properties and undesirable behavior of compounds in…
So it's back to blogging and it's taken a bit longer to get into it this year since I had to finish a few things before leaving…
With the thermodynamic proxies staked, I can get back to salting the ligand efficiency (LE) soucouyant. In the previous post on…
I'll be taking a look at a thought-provoking article (which got me chuckling several times) on drug design by my good friend…
I guess it had to happen. Our gentle critique of ligand efficiency metrics (LEMs) has finally triggered a response in the form…
A recent Curious Wavefunction post (The fundamental philosophical dilemma of chemistry) got me thinking a bit. Ash notes, “For…
So it looks like the post publication peer review of the article featured in the Expertitis blog post didn't go down too well…
I will never call myself an expert for to do so would be to take the first step down a very slippery slope. It is important to…
The other day I was having a discussion with a colleague about the drug Velcade which has been used quite successfully to treat…
<< previous || next >> So apparently I’m a critic of the PAINS concept so maybe it’s a good idea to state my position. …
A new year and a new title for the blog which will now just be ‘Molecular Design’. I have a number of reasons for dropping…
<< Previous |I’ll be concluding the series of posts on ligand efficiency metrics (LEMs) here so it’s a good point at which to…
<< Previous || Next >>In the previous post, I questioned the validity of scaled ligand efficiency metrics (LEMs) such as LE. …
Next >>It has been a while since I did a proper blog post. Some of you may have encountered a Perspective articleentitled, ‘Ligan…
Ligand efficiency has a long and glorious history in FBDD, discussed in depth. Most recently, it was the subject of a LONG…