New blog demonstrating some code examples of curve fitting with splines:

ljmartin.github.io/blog/31_spli...

New blog: calculating HCT solvation in numpy. ljmartin.github.io/blog/30_hct_...

Initial conditions:
m1=9.4 m2=142.4 m3=14.4 (solar masses)
v1x=-1.249 v1y=-0.389 v2x=-3.095 v2y=-2.661 v3x=-4.061 v3y=5.677 (km/s)
x1=-3.0 y1=28.0 x2=28.0 y2=-33.0 x3=-33.0 y3=-27.0 (AU from center)
Music: Prelude in C-Sharp Minor – Rachmaninoff

Yowza

Eve Bio: Pharmome Data Browse/download data for 1,400 FDA drugs' actions on an ever-growing collection of gene products. Data Release 1 now live.

EvE Data Release 2 now live! 1.4K drugs screened vs 21 7TMs: ADRA2A, ADRA2B, ADRA2C, ADRB1, ADRB2, DRD1, DRD2, GAL1, GAL2 GHSR, HRH1, HRH3, HRH4, HTR1A, HTR1B, HTR1D, HTR1F, HTR2A, HTR5, HTR6, and PTH1R in ag & antag modes. data.evebio.org

For data drop announcements via email sign up at evebio.org

Congrats pen - your blog helped me a lot, particularly when I was new to compchem, and inspired me to start my own blog. Keep up the good blogging!

How to run Chai-1 on a Modal instance: ljmartin.github.io/blog/28_chai...

Makes sense, TY

@evebio.bsky.social what’s the best way to use Eve’s recent data upload? I found that it was licensed for non-commercial use only. All the drug and treatment public benefits listed on the website will require a commercial angle

Blog: combining the Kd of two ligand species, when you know their populations in solution, using scipy odeint

ljmartin.github.io/blog/27_comb...

Blog - Running the new boltz-1 cofolding model on Modal: ljmartin.github.io/blog/26_bolt...

short gif of a javascript app to view docked poses of small molecules

cross-post: new blog: wrote a little in-browser docking viewer w NGL and RDKitJS. Mostly it's for viewing confidential structures with no software license, knowing that the data doesn't leave ur computer and is kept local! Please test it out and lmk any feedback
ljmartin.github.io/blog/19_brow...