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bluesnow2023.bsky.social
@bluesnow2023.bsky.social
9 followers 12 following 41 posts
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bluesnow2023.bsky.social
Massively Parallel Free Energy Calculations for In Silico Affinity Maturation of Designed Miniproteins | Journal of Chemical Theory and Computation pubs.acs.org/doi/10.1021/...
Massively Parallel Free Energy Calculations for In Silico Affinity Maturation of Designed Miniproteins
Computational protein design efforts continue to make remarkable advances, yet the discovery of high-affinity binders typically requires large-scale experimental screening of site-saturated mutant (SS...
pubs.acs.org
November 8, 2025 at 1:30 AM
bluesnow2023.bsky.social
x.com/jcim_jctc/st...
JCIM & JCTC Journals on X: "ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction #DeepLearning https://t.co/DSZl6lWcDf #JCIM Vol65 Issue19 #compchem" / X
ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction #DeepLearning https://t.co/DSZl6lWcDf #JCIM Vol65 Issue19 #compchem
x.com
November 8, 2025 at 1:27 AM
bluesnow2023.bsky.social
This conference seems to be very exciting for all of drug discovery guys. However, unfortunately, I have no plan to attend it. Anyone will show up there??
www.discoveryontarget.com
Discovery On Target | Sept 22-25, 2025 | The Top Drug Discovery Conference
The Discovery on Target conference is the industry’s preeminent event on novel drug targets and technologies for drug discovery professionals.
www.discoveryontarget.com
September 3, 2025 at 4:59 AM
bluesnow2023.bsky.social
openbind.uk
OpenBind
openbind.uk
July 21, 2025 at 3:43 AM
bluesnow2023.bsky.social
x.com/biologyaidai...
Biology+AI Daily on X: "Accurate de novo design of high-affinity protein-binding macrocycles using deep learning @nchembio 🚀 Paper published from David Baker!🚀 １．RFpeptides is a deep learning pipeline that enables de novo design of high-affinity macrocyclic peptide binders against diverse protein https://t.co/foBv6HczZm" / X
Accurate de novo design of high-affinity protein-binding macrocycles using deep learning @nchembio 🚀 Paper published from David Baker!🚀 １．RFpeptides is a deep learning pipeline that enables de novo design of high-affinity macrocyclic peptide binders against diverse protein https://t.co/foBv6HczZm
x.com
June 22, 2025 at 12:27 PM
bluesnow2023.bsky.social
www.sandboxaq.com/sair
SAIR
From ransomware to compliance, SandboxAQ understands financial institutions’ cybersecurity challenges. Security Suite is comprehensive cryptographic management.
www.sandboxaq.com
June 22, 2025 at 3:42 AM
bluesnow2023.bsky.social
news.osu.edu/generative-a...
Generative AI on track to shape the future of drug design
Using advanced artificial intelligence, researchers have developed a novel method to make drug development faster and more efficient. In a new paper, Xia Ning, lead author of the study and a professor...
news.osu.edu
May 12, 2025 at 10:49 PM
bluesnow2023.bsky.social
www.linkedin.com/posts/gcorso...
🚀 Excited to release a major update to the Boltz-1 model:… | Gabriele Corso
🚀 Excited to release a major update to the Boltz-1 model: Boltz-1x! Boltz-1x introduces inference-time steering for much higher physical quality, CUDA kernels for faster, more memory-efficient inferen...
www.linkedin.com
April 27, 2025 at 12:43 AM
bluesnow2023.bsky.social
www.linkedin.com/posts/nir-lo...
Co-folding methods such as AlphaFold3 have shown very impressive pose… | Nir London
Co-folding methods such as AlphaFold3 have shown very impressive pose recapitulation capabilities. But an open question in the field is whether such modeling…
www.linkedin.com
March 20, 2025 at 6:19 PM
bluesnow2023.bsky.social
www.linkedin.com/pulse/llm-vs...
LLM vs LCM - The Evolution of AI-Language
Beyond Words: Why Large Concept Models Are the Future of AI In 2017, the landmark research paper "Attention Is All You Need" introduced a revolutionary deep-learning architecture known as the Transfor...
www.linkedin.com
March 18, 2025 at 2:28 AM
bluesnow2023.bsky.social
pubs.acs.org/doi/full/10....
Real-World Applications and Experiences of AI/ML Deployment for Drug Discovery
pubs.acs.org
February 18, 2025 at 11:09 AM
bluesnow2023.bsky.social
www.nature.com/articles/s41...
NuFold: end-to-end approach for RNA tertiary structure prediction with flexible nucleobase center representation - Nature Communications
The 3D structure of RNA is crucial for unraveling its functions. Here, the authors developed NuFold, an end-to-end deep learning-based approach that predicts all-atom RNA 3D structures from sequences....
www.nature.com
February 9, 2025 at 6:47 AM
bluesnow2023.bsky.social
www.linkedin.com/posts/hankur...
Han Kurt on LinkedIn: #gedes #haddock #bindingevents #drugdiscovery #proteinengineering
Excited to share that our latest paper is now published! 🦉 https://lnkd.in/dff44Epu Our methodology, gEDES, successfully demonstrated how the bound-like…
www.linkedin.com
February 6, 2025 at 9:55 AM
bluesnow2023.bsky.social
www.eyesopen.com/news/leaders...
Cadence Announces New Life Sciences Leadership
After 25 years of service, Anthony Nicholls, PhD has retired. Geoff Skillman, MD, PhD, Vice President of Research & Development, will serve as the business unit leader of OpenEye, Cadence Molecular Sc...
www.eyesopen.com
January 30, 2025 at 11:57 AM
bluesnow2023.bsky.social
cen.acs.org/people/obitu...
Theoretical chemist Martin Karplus dies at 94
The Nobel laureate developed the first molecular dynamics simulation of a biomolecule
cen.acs.org
January 7, 2025 at 2:07 AM
bluesnow2023.bsky.social
www.biorxiv.org/content/10.1...
3D Structure-based Generative Small Molecule Drug Design: Are We There Yet?
Structure-based drug design (SBDD) plays a crucial role in pre-clinical drug discovery. Recently developed structure-based 3D generative algorithms have the potential to streamline the SBDD process by...
www.biorxiv.org
January 3, 2025 at 1:27 AM
bluesnow2023.bsky.social
x.com/jorgensenwl/...
x.com
x.com
January 2, 2025 at 11:51 AM
bluesnow2023.bsky.social
arxiv.org/abs/2412.18271
OpenMM-Python-Force: Deploying Accelerated Python Modules in Molecular Dynamics Simulation
We present OpenMM-Python-Force, a plugin designed to extend OpenMM's functionality by enabling integration of energy and force calculations from external Python programs via a callback mechanism. Duri...
arxiv.org
January 2, 2025 at 11:49 AM
bluesnow2023.bsky.social
arxiv.org/abs/2412.10966
FlowDock: Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction
Powerful generative models of protein-ligand structure have recently been proposed, but few of these methods support both flexible protein-ligand docking and affinity estimation. Of those that do, non...
arxiv.org
January 2, 2025 at 12:46 AM
bluesnow2023.bsky.social
www.linkedin.com/posts/jorge-...
Jorge Bravo-Abad on LinkedIn: #drugdiscovery #machinelearning #aiforscience #computationalbiology…
Advancing structure-based drug design with equivariant diffusion models Structure-based drug design (SBDD) is a core methodology in pharmaceutical research…
www.linkedin.com
January 1, 2025 at 3:01 AM
bluesnow2023.bsky.social
pubs.acs.org/doi/10.1021/...
Structure-Based Rational Design and Evaluation of BET-Aurora Kinase Dual-Inhibitors for Treatment of Cancers
Simultaneous inhibition of the bromodomain and extra-terminal domain and Aurora kinases is a promising anticancer therapeutic strategy. Based on our previous study on BET-kinase dual inhibitors, we em...
pubs.acs.org
January 1, 2025 at 2:52 AM
bluesnow2023.bsky.social
www.linkedin.com/feed/update/...
Sign Up | LinkedIn
500 million+ members | Manage your professional identity. Build and engage with your professional network. Access knowledge, insights and opportunities.
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January 1, 2025 at 2:50 AM
bluesnow2023.bsky.social
www.economist.com/the-world-ah...
AI will boost drug development in 2025
Proponents of the technology say it has the potential to make drug discovery faster and cheaper. In 2025 it may begin delivering on that promise
www.economist.com
December 29, 2024 at 12:31 PM
bluesnow2023.bsky.social
www.linkedin.com/pulse/more-r...
More response to the response (DiffDock/DiffDock-L)
To amplify on what Pat Walters said (quotes from Gabriel Corso's post in italics): It only took a few days (in August 2023) for Ann Cleves, Pat, and me to figure out that the original DiffDock work ha...
www.linkedin.com
December 25, 2024 at 10:27 PM
bluesnow2023.bsky.social
openreview.net/forum?id=TYt...
Flexible Docking via Unbalanced Flow Matching
Diffusion models have emerged as a recent successful paradigm for molecular docking. However, these methods treat the protein either as a rigid structure, or force the model to fold proteins from...
openreview.net
December 23, 2024 at 2:29 AM