Christopher V Kelly

I'm so proud of my research group in how they support each other and are making the most of these crazy times. We were fortunate to have a beautiful late-summer day for a group picnic.

Accurate Pocket Identification for Binding-Site-Agnostic Docking 1. RAPID-Net is a newly developed pocket identification model designed for blind docking workflows. It seamlessly integrates with AutoDock Vina and significantly improves docking accuracy, especially in cases where prior knowledge of the binding site is unavailable. 2. The model outperforms existing algorithms, including DiffBindFR and PUResNet, in terms of docking accuracy and pocket-ligand intersection rates across diverse datasets, such as PoseBusters, Astex Diverse Set, and BU48. 3. RAPID-Net adopts an ensemble-based approach, leveraging five independently trained models to improve the stability and reliability of pocket predictions, addressing issues of precision and recall observed in previous algorithms. 4. Unlike traditional methods that focus on geometric properties, RAPID-Net emphasizes docking performance and guides docking software to generate more reliable results by focusing on well-defined search grids. 5. One key innovation of RAPID-Net is its use of soft-labeling and ReLU activation in the output layer, inspired by medical image segmentation techniques, which enables better differentiation between pocket regions and their boundaries. 6. The model’s capability to identify remote binding sites, including allosteric sites, exosites, and flexible regions, makes it a powerful tool for discovering new druggable targets and advancing therapeutic development. 7. In blind docking scenarios, RAPID-Net outperforms AlphaFold 3 in accuracy, demonstrating its potential to enhance docking workflows without the need for large-scale computational resources. 💻Code: github.com/BalytskyiJaros… 📜Paper: arxiv.org/abs/2502.02371… #ComputationalBiology #DrugDesign #DeepLearning #MolecularDocking #MachineLearning #Bioinformatics #AI #RAPIDNet #Docking

Come join our Department of Physics and *Astronomy*! Applications due Nov 30 to be our newest assistant professor of Astronomy. jobregister.aas.org/ad/fd6b6850 @waynestatephys @WayneStateCLAS

@mglerner I diversify my investments and I anti-diversify my data. I give one company everything and hope they don’t have a breach. I am not willing to go without modern conveniences, but keeping it to one company is probably better than sharing it with everyone?

My wife wants a Ring doorbell. I don’t want Amazon that have that data. Any better alternatives?

@_heyadrienne @DanielRoyal I enjoyed this exchange and wondered if/when Adrienne would know. Thank you for the entertainment

@DanielRoyal Daniel. (If I knew your middle name, trust that I would have used that too)

I made up the slide battery thing. Sorry everyone. It's just a normal, really fast slide.

@_heyadrienne But maybe you are in more pain than I realize. Hope you feel better soon.

@_heyadrienne That is a bad takeaway. I want to think ear drops are worth it.

Truly nothing more embarrassing than being a full-grown adult with an ear infection. Sorry guys, I have to put my ear drops in and lay horizontally for ten minutes.

@DanielRoyal @_heyadrienne I kind of like it when urban planners design flex space to be used however the community desides in the moment. Sometimes we need more parking, sometimes it is rush hour or construction so temporary no-parking signs are easy to install

@_heyadrienne @C_V_Kelly I call it the 'phantom lane'

Detroit, is this one lane or two lanes? I have one opinion and at least two cars who have honked at me have another.

Had an amazing time at the @FASEBorg lipid droplet conference!! Thank you to all of the speakers and attendees for making this such an exceptional meeting. See you in 2024!!! @BobFarese #LDSRC22 #LDSRC24 #LipidTime #LipidDroplet

Happy to be welcomed into this great community of lipid droplet researchers at #LDSRC22. A broken leg won't slow us down.

@hi_its_clayton @DanielRoyal @talpostal @_heyadrienne Basically, my soft tissue injuries never heal without ice anymore

@DanielRoyal @talpostal @_heyadrienne @C_V_Kelly See, my issue has been ongoing for a month or two.

Is anybody good at lower back pain? I think I managed to destroy my back on my flight home and now I'm hobbling around like an old man. Am I supposed to rest it or try to stay active?

@DanielRoyal I treat is as "try to be here in time to do your paperwork before your appointment time."

Is "arrive 15 minutes before your appointment" meant literally, or do they just say that to try to put a fire under you to not be late?

@MarkusDeserno Size and shape come before color. I was just sent this when describing a woman's white bicycle incorrectly: gingersoftware.com/content/gramma…

Hello native English tweeps: is it a "gray dashed line" or a "dashed gray line"? 🤔

@ravenscimaven I would think this is true for cis heterosexual spouses too if the child was not the biological child of both spouses. No?

Hold on a second. Same sex parents do not have equal rights to their children??? In most states????? If one person in the couple gives birth the other person has to adopt their own child??? PLEASE tell me I am misunderstanding this RIGHT NOW

Want to learn more about the coupling of lipid phase separation, nanoscale membrane curvature, and single-lipid diffusion? We have the paper for you! biorxiv.org/content/10.110… @JavanainenM @waynestatephys @WayneStateCLAS @waynestate

@craig_hennigan Congratulations!

Sonali did a great job presenting at #bps2022 for the @BiophysicalSoc in San Francisco. She is will additionally be representing @waynestatephys, @WayneStateCLAS, and @WSUResearch at the graduate student competition shortly. Way to go, Sonali!

Wordle 211 4/6 ⬛🟨⬛⬛⬛ ⬛🟨🟨⬛🟨 🟨🟩⬛🟩⬛ 🟩🟩🟩🟩🟩

It's not too early to start thinking about the Mass Poor People and Low-Wage Workers' Assembly & Moral March on Washington. June 18, 2022 Take action here: actionnetwork.org/forms/june-18-… #PoorPeoplesCampaign