New Perspective on Community Benchmarking in Structure-Based Drug Design (SBDD)!
#SBDD predictions need reliable benchmarks - diverse targets, high-quality affinity & structural data, and blinded validation. Let’s make it happen!
🔗 Read more: doi.org/10.1021/acs....
#DrugDiscovery #CompChem
#SBDD predictions need reliable benchmarks - diverse targets, high-quality affinity & structural data, and blinded validation. Let’s make it happen!
🔗 Read more: doi.org/10.1021/acs....
#DrugDiscovery #CompChem
The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks
Computational tools for structure-based drug design (SBDD) are widely used in drug discovery and can provide valuable insights to advance projects in an efficient and cost-effective manner. However, d...
doi.org
March 10, 2025 at 11:18 AM
New Perspective on Community Benchmarking in Structure-Based Drug Design (SBDD)!
#SBDD predictions need reliable benchmarks - diverse targets, high-quality affinity & structural data, and blinded validation. Let’s make it happen!
🔗 Read more: doi.org/10.1021/acs....
#DrugDiscovery #CompChem
#SBDD predictions need reliable benchmarks - diverse targets, high-quality affinity & structural data, and blinded validation. Let’s make it happen!
🔗 Read more: doi.org/10.1021/acs....
#DrugDiscovery #CompChem
Closing the CADD AI SBDD loop - From GPCR structures to RNN de novo drug design and back again!
chemrxiv.org/engage/chemr...
#GPCR #AI #RNN #CADD #SBDD
chemrxiv.org/engage/chemr...
#GPCR #AI #RNN #CADD #SBDD
Modern hit-finding with structure-guided de novo design: identification of novel nanomolar adenosine A2A receptor ligands using reinforcement learning
Generative chemical language models have demonstrated success in learning language-based molecular representations for de novo drug design. Here, we integrate structure-based drug design (SBDD) princi...
chemrxiv.org
November 23, 2024 at 12:32 PM
Check out cool new work from our group in collaboration with Pfizer and AstraZeneca, lead by Julian Cremer and Ross Irwin on FLOWR, a flow-based ligand generation approach, and highly sanitized benchmark dataset, SPINDR, for the SBDD community!
Cremer, Irwin, Tibot, Janet, Olsson, Clevert: FLOWR: Flow Matching for Structure-Aware De Novo, Interaction- and Fragment-Based Ligand Generation https://arxiv.org/abs/2504.10564 https://arxiv.org/pdf/2504.10564 https://arxiv.org/html/2504.10564
April 16, 2025 at 12:46 PM
Check out cool new work from our group in collaboration with Pfizer and AstraZeneca, lead by Julian Cremer and Ross Irwin on FLOWR, a flow-based ligand generation approach, and highly sanitized benchmark dataset, SPINDR, for the SBDD community!
Run Openfold3 on my laptop machine #openfold3 #co-folding #informatics
Recently several co-folding AI are available, for example AF3, Chai-1, protenix and openfold. This area is hot and growing day by day. Co-Folding AI has potential for taking SBDD approach without determining the target…
Recently several co-folding AI are available, for example AF3, Chai-1, protenix and openfold. This area is hot and growing day by day. Co-Folding AI has potential for taking SBDD approach without determining the target…
Run Openfold3 on my laptop machine #openfold3 #co-folding #informatics
Recently several co-folding AI are available, for example AF3, Chai-1, protenix and openfold. This area is hot and growing day by day. Co-Folding AI has potential for taking SBDD approach without determining the target protein-ligand structure. As most of readers know that there are still limitation of using co-folding AI for SBDD but really useful I think. I have an interest in openfold because openfold disclose code and has good open scientific community.
iwatobipen.wordpress.com
August 1, 2026 at 5:38 AM
Run Openfold3 on my laptop machine #openfold3 #co-folding #informatics
Recently several co-folding AI are available, for example AF3, Chai-1, protenix and openfold. This area is hot and growing day by day. Co-Folding AI has potential for taking SBDD approach without determining the target…
Recently several co-folding AI are available, for example AF3, Chai-1, protenix and openfold. This area is hot and growing day by day. Co-Folding AI has potential for taking SBDD approach without determining the target…
Opportunity in structural chemistry at Gilead (Foster City CA USA) #SBDD #CompChem #cheminformatics #ChemJobs #chemsky 🧪
gilead.yello.co/jobs/WnDxq2c...
gilead.yello.co/jobs/WnDxq2c...
Senior Scientist, Structural Chemistry
gilead.yello.co
August 27, 2025 at 7:19 AM
Opportunity in structural chemistry at Gilead (Foster City CA USA) #SBDD #CompChem #cheminformatics #ChemJobs #chemsky 🧪
gilead.yello.co/jobs/WnDxq2c...
gilead.yello.co/jobs/WnDxq2c...
In a recent #NatComm study, researchers leveraged high-resolution #cryoEM structures of the κ-opioid receptor bound to difelikefalin to guide the design of a more selective compound with reduced side-effect potential. 👉 cryosparc.com/blog/kor-sbdd
#StructuralBiology #SBDD #CryoSPARC
#StructuralBiology #SBDD #CryoSPARC
CryoSPARC | Scratching Beneath the Surface: Cryo-EM Guides New Opioid Drug Design
Cryo-EM revealed the molecular basis of KOR signaling bias, enabling structure-based drug design of an anti-pruritic peptide with reduced side effects.
cryosparc.com
June 16, 2026 at 11:57 AM
In a recent #NatComm study, researchers leveraged high-resolution #cryoEM structures of the κ-opioid receptor bound to difelikefalin to guide the design of a more selective compound with reduced side-effect potential. 👉 cryosparc.com/blog/kor-sbdd
#StructuralBiology #SBDD #CryoSPARC
#StructuralBiology #SBDD #CryoSPARC
Interested in generative modeling and pharmacophores search for SBDD? Check out our talks at #ACSSpring2025
March 25, 2025 at 3:15 PM
Interested in generative modeling and pharmacophores search for SBDD? Check out our talks at #ACSSpring2025
SBDD was supposed to meet today, but looks like "This meeting did not take place as scheduled". public.csr.nih.gov/StudySection... . When do we sound the alarm?
February 20, 2025 at 5:08 PM
SBDD was supposed to meet today, but looks like "This meeting did not take place as scheduled". public.csr.nih.gov/StudySection... . When do we sound the alarm?
The SBDD it is
February 4, 2025 at 12:12 AM
The SBDD it is
🚀 Can automation scale #cryoEM?
We recently demonstrated it is possible to make #cryo-EM more routine and scalable testing across 21 challenging #GPCR datasets, a real-world scenario for #SBDD, achieving results equal or better than manual processing.
Read more 👉 cryosparc.com/blog/automat...
We recently demonstrated it is possible to make #cryo-EM more routine and scalable testing across 21 challenging #GPCR datasets, a real-world scenario for #SBDD, achieving results equal or better than manual processing.
Read more 👉 cryosparc.com/blog/automat...
CryoSPARC | Automated Workflows in CryoSPARC™
How to make use of one-click, automated data processing workflows that can provide equal or better results as manual processing
cryosparc.com
June 25, 2026 at 12:00 PM
🚀 Can automation scale #cryoEM?
We recently demonstrated it is possible to make #cryo-EM more routine and scalable testing across 21 challenging #GPCR datasets, a real-world scenario for #SBDD, achieving results equal or better than manual processing.
Read more 👉 cryosparc.com/blog/automat...
We recently demonstrated it is possible to make #cryo-EM more routine and scalable testing across 21 challenging #GPCR datasets, a real-world scenario for #SBDD, achieving results equal or better than manual processing.
Read more 👉 cryosparc.com/blog/automat...
‘If I'd known, I would not have done it." A rights group says 240 ‘forced confessions’ have been broadcast by Iranian state television, an unprecedented quantity, after protests that shook the country's clerical leadership. u.afp.com/SBDD
January 27, 2026 at 12:30 AM
‘If I'd known, I would not have done it." A rights group says 240 ‘forced confessions’ have been broadcast by Iranian state television, an unprecedented quantity, after protests that shook the country's clerical leadership. u.afp.com/SBDD
Closing the CADD AI SBDD loop - From GPCR structures to RNN de novo drug design and back again!
chemrxiv.org/engage/chemr...
#GPCR #AI #RNN #CADD #SBDD
chemrxiv.org/engage/chemr...
#GPCR #AI #RNN #CADD #SBDD
Modern hit-finding with structure-guided de novo design: identification of novel nanomolar adenosine A2A receptor ligands using reinforcement learning
Generative chemical language models have demonstrated success in learning language-based molecular representations for de novo drug design. Here, we integrate structure-based drug design (SBDD) princi...
chemrxiv.org
November 23, 2024 at 11:56 AM
The microscope comparison datasets (Glacios vs. Krios, EF vs. no EF) from our high-resolution/high-throughput #cryoEM SBDD workflow project (the one with more than a dozen ligand-bound 2 Å structures of an 85 kDa complex) have been released on EMPIAR:
www.ebi.ac.uk/empiar/EMPIA...
www.ebi.ac.uk/empiar/EMPIA...
EMPIAR-11821 Cryo-EM of human CAK: Microscope comparisons
EMPIAR, the Electron Microscopy Public Image Archive centered at EMBL-EBI, is a public resource for raw electron
microscopy images related to EMDB, contains micrographs, particle sets and tilt-ser...
www.ebi.ac.uk
December 12, 2024 at 10:07 AM
The microscope comparison datasets (Glacios vs. Krios, EF vs. no EF) from our high-resolution/high-throughput #cryoEM SBDD workflow project (the one with more than a dozen ligand-bound 2 Å structures of an 85 kDa complex) have been released on EMPIAR:
www.ebi.ac.uk/empiar/EMPIA...
www.ebi.ac.uk/empiar/EMPIA...
Available online - the Spotlight "FN3K: the (un)sweetest kinase" from Viraj Sanghvi @oncolab.bsky.social and colleagues.
#ProteinPhosphorylation #ProteinGlycation #AdvancedGlycationEndProducts #AGE #SBDD
Read it here: authors.elsevier.com/a/1ktQO3S6Gf...
#ProteinPhosphorylation #ProteinGlycation #AdvancedGlycationEndProducts #AGE #SBDD
Read it here: authors.elsevier.com/a/1ktQO3S6Gf...
April 17, 2025 at 3:25 PM
Available online - the Spotlight "FN3K: the (un)sweetest kinase" from Viraj Sanghvi @oncolab.bsky.social and colleagues.
#ProteinPhosphorylation #ProteinGlycation #AdvancedGlycationEndProducts #AGE #SBDD
Read it here: authors.elsevier.com/a/1ktQO3S6Gf...
#ProteinPhosphorylation #ProteinGlycation #AdvancedGlycationEndProducts #AGE #SBDD
Read it here: authors.elsevier.com/a/1ktQO3S6Gf...
This is just to alert you that SBDD2025 will happen!
Dates are 1-3 October, usual wonderful location, in Sestri Levante - Italy!
sbdd-congress.it
Stay tuned for more news on the program, etc.
Registration will open soon with minimal fees, but also limited sits!
💪🤗
Dates are 1-3 October, usual wonderful location, in Sestri Levante - Italy!
sbdd-congress.it
Stay tuned for more news on the program, etc.
Registration will open soon with minimal fees, but also limited sits!
💪🤗
Home
sbdd-congress.it
January 11, 2025 at 11:35 AM
This is just to alert you that SBDD2025 will happen!
Dates are 1-3 October, usual wonderful location, in Sestri Levante - Italy!
sbdd-congress.it
Stay tuned for more news on the program, etc.
Registration will open soon with minimal fees, but also limited sits!
💪🤗
Dates are 1-3 October, usual wonderful location, in Sestri Levante - Italy!
sbdd-congress.it
Stay tuned for more news on the program, etc.
Registration will open soon with minimal fees, but also limited sits!
💪🤗
We will be at the @proterosma.bsky.social IBA Conference in Boston next week! Stop by our poster to chat about the latest developments in #CryoSPARC, including new results from fully automated data processing for #sbdd repeat-target scenarios & v5 features 🔬
bit.ly/49hQoKo
#SingleParticle #Cryo-EM
bit.ly/49hQoKo
#SingleParticle #Cryo-EM
May 7, 2026 at 3:35 PM
We will be at the @proterosma.bsky.social IBA Conference in Boston next week! Stop by our poster to chat about the latest developments in #CryoSPARC, including new results from fully automated data processing for #sbdd repeat-target scenarios & v5 features 🔬
bit.ly/49hQoKo
#SingleParticle #Cryo-EM
bit.ly/49hQoKo
#SingleParticle #Cryo-EM
SBDD
same brain, different day.
😱😂
same brain, different day.
😱😂
September 15, 2026 at 7:00 AM
SBDD
same brain, different day.
😱😂
same brain, different day.
😱😂
Käck & Sjögren (2025) Macromolecular #crystallography from an industrial perspective – the impact of #synchrotron radiation on structure-based #DrugDiscovery | Journal of Synchrotron Radiation 32 #StructBiol #SBDD #CompChem #cheminformatics #OpenAccess #review #chemsky 🧪
doi.org/10.1107/S160...
doi.org/10.1107/S160...
Macromolecular crystallography from an industrial perspective – the impact of synchrotron radiation on structure-based drug discovery
Structure-based drug design has been a critical component of drug discovery for over 30 years, contributing to numerous approved drugs. The paper discusses the approach taken by AstraZeneca (Sweden) t...
doi.org
February 25, 2025 at 8:26 AM
Käck & Sjögren (2025) Macromolecular #crystallography from an industrial perspective – the impact of #synchrotron radiation on structure-based #DrugDiscovery | Journal of Synchrotron Radiation 32 #StructBiol #SBDD #CompChem #cheminformatics #OpenAccess #review #chemsky 🧪
doi.org/10.1107/S160...
doi.org/10.1107/S160...
Comparative Ligandability Analysis and new Nomenclature Allosteric GPCR binding sites
pubs.acs.org/doi/10.1021/...
tinyurl.com/ybthux9c
#GPCR #CADD #SBDD #ALLODD
pubs.acs.org/doi/10.1021/...
tinyurl.com/ybthux9c
#GPCR #CADD #SBDD #ALLODD
Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential
The steadily growing number of experimental G-protein-coupled receptor (GPCR) structures has revealed diverse locations of allosteric modulation, and yet few drugs target them. This gap highlights the...
pubs.acs.org
November 23, 2024 at 11:00 AM
Comparative Ligandability Analysis and new Nomenclature Allosteric GPCR binding sites
pubs.acs.org/doi/10.1021/...
tinyurl.com/ybthux9c
#GPCR #CADD #SBDD #ALLODD
pubs.acs.org/doi/10.1021/...
tinyurl.com/ybthux9c
#GPCR #CADD #SBDD #ALLODD