Molecular Design

Pat Walters responded to my post on the OpenADMET initiative and I am responding to his post.

“Quantity has a quality all of its own” Original source unknown The quote with which I’ve opened the post on the OpenADMET initiative is often attributed to Joseph Stalin and some suggest that he might have been referring to the T-34.

I’ll open the post on the OpenBind initiative with photos from my visit last year to Korea which was timed to coincide with the cherry blossoms (this meant that the customary April Fools post was from Seoul).

I'll open the post with photos that I took in Seoul last year at the Dongdaemun Design Plaza (DDP) which was designed by Zaha Hadid (1950-2016) and I'm ashamed to admit to only having become aware of her ten years ago while wandering around the American U…

In this blog post I’ll be taking a look at C2026 (Grand Challenges for Predictive Modeling in Small Molecule Drug Discovery) which has been published as a ChemXriv preprint.

I'll open the post on drug design objectives with photos from a most enjoyable and informative visit to the Australian Synchrotron early in 2010 when I was helping with fragment library design at CSIRO.

To start the post I'll share a photo that I took in 2012 of incense sticks at the Truc Lam pagoda near Da Lat.

<< previous || next >> PAINS (pan assay interference compounds) filters have exerted a hold over the drug discovery community ever since the BH2010 study appeared over 15 years ago.

I'm now in Trinidad and I'll share a 180° panorama from Paramin where I walk for exercise.

It appears that whoever first described Economics as the ‘Dismal Science’ had never encountered a ligand efficiency metric.

Whoever first referred to Economics as ‘The Dismal Science’ had clearly never read an article on ‘3Dness’ in drug discovery.

Here’s a photo from one of my exercise walks in Paramin and you can see the Caribbean Sea in the distance.

<< previous || next >> I arrived in Korea on Friday night and am greatly enjoying it here.

Given that it was International Women's Day yesterday, I'll open the the post (and blogging for 2025) with a photo of a gravestone at St James' Church in Bramley (Hampshire).

********************************************************** My pulse will be quickenin' With each drop of strychnine We feed to a pigeon It just takes a smidgin To poison a pigeon in the park Tom Lehrer, Poisoning Pigeons in the Park | video **************…

Previous << || >> Next In an earlier post I considered what it might mean to describe drug design as AI-based.

I'll open the post with a panorama from the summit of Shutlingsloe, sometimes referred to as Cheshire's Matterhorn, which at 506 m above sea level, is the third highest point in the county.

[This post was updated on 10-Aug-2025 to mention my review of CNM2025 (Return to Flatland) which critically examines (35) (Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success)] This post was updated on 04-Aug-2024.

I’ll be reviewing Y2022 (The Time and Place for Nature in Drug Discovery) in this post and stating my position on natural products in modern drug discovery is a good place to start.

<< previous || next >> Readers of this blog know that, on more than one occasion, I have denounced the ligand efficiency metric as physically meaningless on the grounds that perception of efficiency varies with the concentration value that defines the sta…

A theory has only the alternative of being true or false.

One piece of general advice that I offer to fellow scientists is to not let the fact that an article has been published in Nature (or any other ‘elite’ journal for that matter) cause you to switch off your critical thinking skills while reading it and the…

I’ll be taking a look at H2023 (Expanding Chemical Probe Space: Quality Criteria for Covalent and Degrader Probes) in this post and this article has also been discussed In The Pipeline.

I’ll be taking a look at B2023 (Fused Tetrahydroquinolines Are Interfering with Your Assay) in this post.

It’s now time to get back to chemical probes and I’ll be taking a look at S2023 (Systematic literature review reveals suboptimal use of chemical probes in cell-based biomedical research) which has already been reviewed in blog posts from Practical Fragmen…