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@bluesnow2023.bsky.social

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bluesnow2023.bsky.social @bluesnow2023.bsky.social · Sep 3

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

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Jul 21

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Jun 22

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

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Jun 22

www.sandboxaq.com/sair

From ransomware to compliance, SandboxAQ understands financial institutions’ cybersecurity challenges. Security Suite is comprehensive cryptographic management.

www.sandboxaq.com

bluesnow2023.bsky.social @bluesnow2023.bsky.social · May 12

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...

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Apr 27

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

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Mar 20

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

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Mar 18

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

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Feb 18

pubs.acs.org/doi/full/10....

Real-World Applications and Experiences of AI/ML Deployment for Drug Discovery

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Feb 9

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....

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Feb 6

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

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Jan 30

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

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Jan 7

cen.acs.org/people/obitu...

Theoretical chemist Martin Karplus dies at 94

The Nobel laureate developed the first molecular dynamics simulation of a biomolecule

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Jan 3

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

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Jan 2

x.com/jorgensenwl/...

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Jan 2

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...

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Jan 2

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...

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Jan 1

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

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Jan 1

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...

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Jan 1

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.

www.linkedin.com

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Dec 29

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

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Dec 25

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

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Dec 23

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...

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Dec 23

arxiv.org/abs/2410.16474

QuickBind: A Light-Weight And Interpretable Molecular Docking Model

Predicting a ligand's bound pose to a target protein is a key component of early-stage computational drug discovery. Recent developments in machine learning methods have focused on improving pose qual...

bluesnow2023.bsky.social @bluesnow2023.bsky.social · Dec 21

pubs.acs.org/doi/10.1021/...

Combining a Chemical Language Model and the Structure–Activity Relationship Matrix Formalism for Generative Design of Potent Compounds with Core Structure and Substituent Modifications

In medicinal chemistry, compound optimization relies on the generation of analogue series (AS) for exploring structure–activity relationships (SARs). Potency progression is a critical criterion for a...