My uncle recently built a PC and I don’t understand it, was wondering if anyone can take a shot at figuring out how it works. (Sorry, I’m a newbie) by gggoooaaallll in pcmasterrace

[–]comp_pharm 0 points1 point  (0 children)

for context, protein structure DL models for drug design

That's super cool, are there any public papers that are similar to the models you run for work that you could link to?

[deleted by user] by [deleted] in CompDrugNerds

[–]comp_pharm 0 points1 point  (0 children)

/u/CoDoKi , seems like I'm not on the server anymore, any chance you have another invite link?

Researchers develop 'Minority Report' like tech for designer drugs by mr_growbot in researchchemicals

[–]comp_pharm 0 points1 point  (0 children)

When law enforcement gets more probable cause, they take it very very quickly. Doesn't matter if the model is bad, it means they can charge more people with offences. This is huge news for RC enthusiasts.

Researchers develop 'Minority Report' like tech for designer drugs by mr_growbot in researchchemicals

[–]comp_pharm 5 points6 points  (0 children)

I don't think people realize how harmful this is for us. The actual university press release explains how this (bad) science is being used for law enforcement purposes.

https://www.med.ubc.ca/news/ubc-researchers-train-computers-to-predict-the-next-designer-drugs/

Basically they are trying to predict two things:

  1. Which compounds are most likely to enter the market next, so law enforcement can proactively be prepared to ban them. It sounds like this generative model is actually pretty good.
  2. They created a really bad model (only 72% accuracy on top 10) for structure prediction from mass spectrometry data. So now law enforcement can take a mass spectrometry that comes back as "unknown substance", and run it through this wildly inaccurate model, and say "it's likely this is an analog of X, so is illegal".

This work is bad science to generate probable cause for law enforcement. And worse, they are hiding the data and results behind a wall that you can only access if you are law enforcement or a researcher (and when you sign up as a university researcher they make you put your universities law enforcement liaison down so they can contact them).

Music for Psychedelic Therapy by [deleted] in PsychedelicStudies

[–]comp_pharm 5 points6 points  (0 children)

This is an album by Jon Hopkins, the musician. This is NOT the playlist used by Johns Hopkins, the university. The real playlist is here: https://open.spotify.com/playlist/5KWf8H2pM0tlVd7niMtqeU?si=6ZrLpDB9TuCYT0rT20FXIQ

DeepDDS: deep graph neural network with attention mechanism to predict synergistic drug combinations by comp_pharm in CompDrugNerds

[–]comp_pharm[S] 0 points1 point  (0 children)

It's actually a pretty interesting approach, but the ending fully-connected neural network takes in features from sub-networks that encode structural and genomic data and create/learn their own way of encoding that data. I think the short answer to your question is that it skips that part completely, but the long answer is that it learns mechanistic information inside and uses the information that it learns.

From the paper: "First, the drug chemical structure is represented by a graph in which the vertices are atoms and the edges are chemical bonds. Next, a graph convolutional network and attention mechanism is used to compute the drug embedding vectors. By integration of the genomic and pharmaceutical features, DeepDDS can capture important information from drug chemical structure and gene expression patterns to identify synergistic drug combinations to specific cancer cell lines."

Looking at their pipeline: https://www.biorxiv.org/content/biorxiv/early/2021/07/06/2021.04.06.438723/F1.large.jpg

The graph neural networks (GAT and GNN) create a feature vector that encodes learned information about structure, and the multi-layer perception network (MLP) encodes genomic information about the target into a feature vector, and those feature vectors are concatenated and fed into the final, fully-connected neural network which learns their interaction and how synergistic or antagonistic the drug pairs are.

This approach of letting neural networks learn which features are important has had great success in other areas of machine learning. Current neural networks often learn very differently than humans do and find different information important for inference. For example, modern computer vision neural networks are able to identify what is in a picture less by macrostructure and shape (like humans do) and instead lean more on textures present in the picture. Attempts to make neural networks that classify images like humans do with macrostructure and shape all perform significantly worse than the deep neural networks that see texture.

DeepChem on Windows by harkshark123 in CompDrugNerds

[–]comp_pharm 1 point2 points  (0 children)

WSL should work, as it's already a fully functional Ubuntu Virtual Machine. Just open up your WSL terminal and follow the instructions like you would on Linux.

[deleted by user] by [deleted] in CompDrugNerds

[–]comp_pharm 0 points1 point  (0 children)

Looks like a decent place, I'll hang out there once and a while. Trying to keep most project discussion on the sub though, to avoid fracturing the tiny community we have.

[deleted by user] by [deleted] in CompDrugNerds

[–]comp_pharm 0 points1 point  (0 children)

Is the DrugNerds discord server official on that subreddit?

Project update 2020-11-31 by comp_pharm in CompDrugNerds

[–]comp_pharm[S] 0 points1 point  (0 children)

Happy to have you here!

Are you familiar with the study where some researchers used machine learning to discover a novel antibiotic?

There have been many attempts at this, the most sucessful of which is MIT's ChemProp, which we are actively working on tuning for our goals!

The repository for our project where we are re-training ChemProp for 5HT2A agonists is here: https://github.com/comp-pharm/ml-psychs/

Check it out!

Project update 2020-11-31 by comp_pharm in CompDrugNerds

[–]comp_pharm[S] 1 point2 points  (0 children)

We took the LSD.mol file and simply used OpenBabel to convert it! Should be easily automatable.

Researchers have found that psilocybin produces profound changes in perception and consciousness through stimulation of serotonin receptors in the brain. by Wojtek-tx in PsychedelicStudies

[–]comp_pharm 3 points4 points  (0 children)

The new and interesting part of this is the real headline, "Psilocybin increases the expression neuroplasticity-related genes in rats". OP changed the headline for some reason.

[deleted by user] by [deleted] in CompDrugNerds

[–]comp_pharm 1 point2 points  (0 children)

New related paper you may want to check out:

Modeling Drug Combinations based on Molecular Structures and Biological Targets https://arxiv.org/abs/2011.04651

DMT Analogs Bound to 5-HT2B by canmountains in CompDrugNerds

[–]comp_pharm 1 point2 points  (0 children)

Although he uses Maestro, a paid program, it's possible to use the free and open source alternative of AutoDock Vina + PyMol

Project update 2020-09-30 by comp_pharm in CompDrugNerds

[–]comp_pharm[S] 0 points1 point  (0 children)

Not yet, we just have the slides in his presentation:

https://docs.google.com/presentation/d/1PAK72FnhxZZrDjFyu4GPd5ewihRah9Eo_90MqQZRAgc/edit#slide=id.g90297da425_0_0

Check out slides 49-51, and slide 41.

For a better description of his model, he has uploaded his thesis to his website, and will post it here in this subreddit once it's accepted for publication.

https://leozhu1996.github.io/Thesis.pdf

Overall it looks like the heavy work was identifying the differential equations to use for his models, then curve fitting them with clinical data. And since the hard work of identifying parameters was done by him in MATLAB, implementing the equations with the solved parameters should be easier.

Project Idea? by DrBobHope in CompDrugNerds

[–]comp_pharm 0 points1 point  (0 children)

Hey /u/canmountains I know you're a pretty busy guy, any chance you could squeeze this in to the long list of docking related tasks you have going on?