To get informed about new posts follow us on LinkedIn.
-
Discovery of Clinical Candidates
In this post, I reflect on the discovery of clinical candidates, inspired by Dean G. Brown’s insightful 2023 paper, comparing his findings with my own experience. Brown analyzed 156 successful hit-to-clinical candidate pairs published in the Journal of Medicinal Chemistry between 2018 and 2021. He found that most clinical candidates (59%) stem from known starting…
by
-
Docking billions of molecules
The vast chemical space available for screening is expanding rapidly. Molecular docking is a powerful method to screen molecules in silico. In-house clusters often fail to scale effectively for this task, making cloud-based docking an attractive alternative.[1] Advancements in Large-Scale Docking In 2020, an open-source drug discovery platform elevated the field by enabling large-scale docking…
by
-
Chameleonicity – or not?
Alternative title: Permeability rules for beyond Ro5 molecules In this post I want to highlight two stories with permeability rules for molecules in the beyond Rule of 5 (Ro5) space. The first story comes from Chugai and consists of at least two JACS papers (Tanada, Ohta) published in 2023 about the discovery of a clinical…
by
-
Antibody evolution with AI
The code from Brian Hie and Peter Kim’s lab in Stanford described in this 2023 Nature Biotech paper can recommend mutations in proteins. Those mutations have been shown experimentally to be beneficial for antigen binding affinity, thermal stability, poly-specific binding, immunogenicity, and viral neutralization. This is amazing and cool, right? I was curious to test…
by
-
One million molecules docked
I did my postdoc in a lab where docking of one million molecules was easy. However, while few select people dock even billions of molecules today (Ref1, Ref2), docking of one million molecules is still a challenge for most people – and a low budget. To address the challenge, I used VirtualFlow screening workflows and…
by
-
Ultra-fast computer build
It took me a few days to build a high-performance computing machine. Haven’t done this for 20 years. Now the beast is ready, and I am proud it is running. Main asset: a 64 core Threadripper PRO processor. This computer works like a cluster and allows me to run up to 128 calculations in parallel.…
by
-
CADD Consulting founded
CADD Consulting GmbH is founded, officially incorporated and listed on the Swiss Central Business Index as of Sept 13, 2022: https://www.zefix.ch/en/search/entity/list/firm/1552565 The official business UID is CHE-210.630.161. To found CADD Consulting GmbH, it took 14 days from the first call of the bank, over signing of founding documents with the notary, to the approval resp.…
by
