#cheminformatics — Public Fediverse posts
Live and recent posts from across the Fediverse tagged #cheminformatics, aggregated by home.social.
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the third paper in the #iccs2025 collection is out: https://doi.org/10.1186/s13321-026-01203-8
"GRIPHIN: grids of pharmacophore interaction fields for affinity prediction"
"We investigate whether a purely pharmacophoric representation of the protein pocket is sufficient to train a deep learning model for affinity prediction. For this purpose, we devise a hybrid model architecture from simple building blocks for affinity prediction."
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🚀 Chemists spend too much time on tools – instead of letting them do the work for them.
This video shows you how to draw molecules, convert formats and analyse substructures – faster and smarter.
👉 youtu.be/HfMY4BA54X8
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new blog post: "One Million IUPAC names #5: a new approach and 400k names" https://doi.org/10.59350/gqtbx-jta57 #openaccess #iupac #cheminformatics #blueObelisk
"Europe PMC, however, also provides the JATS XML files as download on their FTP site. Already that august 2025 I had a prototype and knew it would change the game. These gzipped XML files are about 150 to 250 MB. Unzipped, about 1 GB each."
Replies to this post show up in the blog.
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new blog post: "One Million IUPAC names #5: a new approach and 400k names" https://doi.org/10.59350/gqtbx-jta57 #openaccess #iupac #cheminformatics #blueObelisk
"Europe PMC, however, also provides the JATS XML files as download on their FTP site. Already that august 2025 I had a prototype and knew it would change the game. These gzipped XML files are about 150 to 250 MB. Unzipped, about 1 GB each."
Replies to this post show up in the blog.
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new blog post: "One Million IUPAC names #5: a new approach and 400k names" https://doi.org/10.59350/gqtbx-jta57 #openaccess #iupac #cheminformatics #blueObelisk
"Europe PMC, however, also provides the JATS XML files as download on their FTP site. Already that august 2025 I had a prototype and knew it would change the game. These gzipped XML files are about 150 to 250 MB. Unzipped, about 1 GB each."
Replies to this post show up in the blog.
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new blog post: "One Million IUPAC names #5: a new approach and 400k names" https://doi.org/10.59350/gqtbx-jta57 #openaccess #iupac #cheminformatics #blueObelisk
"Europe PMC, however, also provides the JATS XML files as download on their FTP site. Already that august 2025 I had a prototype and knew it would change the game. These gzipped XML files are about 150 to 250 MB. Unzipped, about 1 GB each."
Replies to this post show up in the blog.
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new blog post: "One Million IUPAC names #5: a new approach and 400k names" https://doi.org/10.59350/gqtbx-jta57 #openaccess #iupac #cheminformatics #blueObelisk
"Europe PMC, however, also provides the JATS XML files as download on their FTP site. Already that august 2025 I had a prototype and knew it would change the game. These gzipped XML files are about 150 to 250 MB. Unzipped, about 1 GB each."
Replies to this post show up in the blog.
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Did you know that the Beilstein-Institut has always been a digital innovator in chemistry - from the Beilstein Database in the ‘80s to the digital infrastructure and standards in chemistry projects supported in the current Beilstein ChemInfo Labs 🧪💻?
➡️ https://www.beilstein-institut.de/en/projects/cheminfo-labs/?M=y
Join us in making chemical data accessible, findable, and reusable for everyone.
#BeilsteinChemInfoLabs #OpenScience #Cheminformatics #FAIRData #STRENDA #MIRAGE #Beilstein75
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Did you know that the Beilstein-Institut has always been a digital innovator in chemistry - from the Beilstein Database in the ‘80s to the digital infrastructure and standards in chemistry projects supported in the current Beilstein ChemInfo Labs 🧪💻?
➡️ https://www.beilstein-institut.de/en/projects/cheminfo-labs/?M=y
Join us in making chemical data accessible, findable, and reusable for everyone.
#BeilsteinChemInfoLabs #OpenScience #Cheminformatics #FAIRData #STRENDA #MIRAGE #Beilstein75
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Did you know that the Beilstein-Institut has always been a digital innovator in chemistry - from the Beilstein Database in the ‘80s to the digital infrastructure and standards in chemistry projects supported in the current Beilstein ChemInfo Labs 🧪💻?
➡️ https://www.beilstein-institut.de/en/projects/cheminfo-labs/?M=y
Join us in making chemical data accessible, findable, and reusable for everyone.
#BeilsteinChemInfoLabs #OpenScience #Cheminformatics #FAIRData #STRENDA #MIRAGE #Beilstein75
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Did you know that the Beilstein-Institut has always been a digital innovator in chemistry - from the Beilstein Database in the ‘80s to the digital infrastructure and standards in chemistry projects supported in the current Beilstein ChemInfo Labs 🧪💻?
➡️ https://www.beilstein-institut.de/en/projects/cheminfo-labs/?M=y
Join us in making chemical data accessible, findable, and reusable for everyone.
#BeilsteinChemInfoLabs #OpenScience #Cheminformatics #FAIRData #STRENDA #MIRAGE #Beilstein75
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Did you know that the Beilstein-Institut has always been a digital innovator in chemistry - from the Beilstein Database in the ‘80s to the digital infrastructure and standards in chemistry projects supported in the current Beilstein ChemInfo Labs 🧪💻?
➡️ https://www.beilstein-institut.de/en/projects/cheminfo-labs/?M=y
Join us in making chemical data accessible, findable, and reusable for everyone.
#BeilsteinChemInfoLabs #OpenScience #Cheminformatics #FAIRData #STRENDA #MIRAGE #Beilstein75
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what is the flagship *diamond* #openaccess journal in the fields of #cheminformatics and/or #bioinformatics ?
1. flagship := solid peer review, good editorial standards, innovative, etc (and I care about citations to our work, not JIFs)
2. diamond := zero APC and not prepaid APC -
Williams and Richard, https://doi.org/10.1186/s13321-025-00983-9
Pillar 1: Government funding and public support for structure-indexed, searchable, downloadable chemical databases
Pillar 2: clear data licensing, provenance, and the need for FAIRness
Pillar 3: Coordinated community approaches regarding structure formats, ontologies, and quality curation procedures to ensure accurate association of chemical substances with associated identifiers, including structures, chemical names [..]
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a macro to generate other macros was the best idea ever: now confirmed
(with the last version of emacs-indigo for pretty-much-memory-safe molecule manipulation inside emacs!)
https://github.com/gicrisf/emacs-indigo
#emacs #lisp #chemistry #cheminformatics #metaprogramming #programming #code #coding #fp
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a macro to generate other macros was the best idea ever: now confirmed
(with the last version of emacs-indigo for pretty-much-memory-safe molecule manipulation inside emacs!)
https://github.com/gicrisf/emacs-indigo
#emacs #lisp #chemistry #cheminformatics #metaprogramming #programming #code #coding #fp
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a macro to generate other macros was the best idea ever: now confirmed
(with the last version of emacs-indigo for pretty-much-memory-safe molecule manipulation inside emacs!)
https://github.com/gicrisf/emacs-indigo
#emacs #lisp #chemistry #cheminformatics #metaprogramming #programming #code #coding #fp
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a macro to generate other macros was the best idea ever: now confirmed
(with the last version of emacs-indigo for pretty-much-memory-safe molecule manipulation inside emacs!)
https://github.com/gicrisf/emacs-indigo
#emacs #lisp #chemistry #cheminformatics #metaprogramming #programming #code #coding #fp
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a macro to generate other macros was the best idea ever: now confirmed
(with the last version of emacs-indigo for pretty-much-memory-safe molecule manipulation inside emacs!)
https://github.com/gicrisf/emacs-indigo
#emacs #lisp #chemistry #cheminformatics #metaprogramming #programming #code #coding #fp
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🧩 Could RNA and proteins share the same “shape language” for binding drugs?
🔗 Eigenvalue Ratios Reveal Shared Binding Pocket Shapes in RNA and Protein Structures. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0022
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#DrugDiscovery #StructuralBiology #ComputationalBiology #RNAResearch #ProteinScience #Bioinformatics #MolecularModeling #Genomics #Proteomics #Cheminformatics #LigandBinding
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🧩 Could RNA and proteins share the same “shape language” for binding drugs?
🔗 Eigenvalue Ratios Reveal Shared Binding Pocket Shapes in RNA and Protein Structures. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0022
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#DrugDiscovery #StructuralBiology #ComputationalBiology #RNAResearch #ProteinScience #Bioinformatics #MolecularModeling #Genomics #Proteomics #Cheminformatics #LigandBinding
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the first paper in the #iccs2025 collection in the Journal of Cheminformatics is now out!
"ANNalog: generation of MedChem-similar molecules" https://doi.org/10.1186/s13321-026-01186-6
"ANNalog has the ability to produce structurally similar analogues involving minor modifications, such as substituent replacements, as well as the ability to perform scaffold hopping, generating structurally distinct yet chemically relevant analogues."
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the first paper in the #iccs2025 collection in the Journal of Cheminformatics is now out!
"ANNalog: generation of MedChem-similar molecules" https://doi.org/10.1186/s13321-026-01186-6
"ANNalog has the ability to produce structurally similar analogues involving minor modifications, such as substituent replacements, as well as the ability to perform scaffold hopping, generating structurally distinct yet chemically relevant analogues."
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the first paper in the #iccs2025 collection in the Journal of Cheminformatics is now out!
"ANNalog: generation of MedChem-similar molecules" https://doi.org/10.1186/s13321-026-01186-6
"ANNalog has the ability to produce structurally similar analogues involving minor modifications, such as substituent replacements, as well as the ability to perform scaffold hopping, generating structurally distinct yet chemically relevant analogues."
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the first paper in the #iccs2025 collection in the Journal of Cheminformatics is now out!
"ANNalog: generation of MedChem-similar molecules" https://doi.org/10.1186/s13321-026-01186-6
"ANNalog has the ability to produce structurally similar analogues involving minor modifications, such as substituent replacements, as well as the ability to perform scaffold hopping, generating structurally distinct yet chemically relevant analogues."
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the first paper in the #iccs2025 collection in the Journal of Cheminformatics is now out!
"ANNalog: generation of MedChem-similar molecules" https://doi.org/10.1186/s13321-026-01186-6
"ANNalog has the ability to produce structurally similar analogues involving minor modifications, such as substituent replacements, as well as the ability to perform scaffold hopping, generating structurally distinct yet chemically relevant analogues."
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The Coordinated Action “Diagnostic, Therapeutic and Vaccine Viral Targets” of #ANRS MIE is organising a #webinar on #AI for molecular discovery. This webinar will explore how AI and #computational #modelling are advancing #drugdesign and protein research.
Speakers will present approaches for molecular design, prediction of protein variant effects and dynamics, and structural modelling of protein–protein interactions. The session will also take a critical perspective, addressing current limitations in #cheminformatics and practical considerations for researchers.🚨 TOMORROW🚨
⚠️ AI for molecular discovery: From drug design to protein dynamics⚠️
April 15th 2026
12:30 - 14:00
Wednesday April 15th 2026, from 12:30 to 14:00 — online (Zoom)Programme :
1️⃣ "AI for drug design" — Dragos Horvath, Strasbourg University
2️⃣ "Computational approaches for protein variant effect and motion prediction" — Elodie Laine, Sorbonne University
3️⃣ "Structural modelling and binding affinity prediction of the Human PDZ-PBM interactome" — Victor Reys, Utrecht University➡️ Registration : https://services.hosting.augure.com/Response/c7juk/%7B6f9b7a92-f72c-4db8-9259-d92aaa0f0cc3%7D
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The Coordinated Action “Diagnostic, Therapeutic and Vaccine Viral Targets” of #ANRS MIE is organising a #webinar on #AI for molecular discovery. This webinar will explore how AI and #computational #modelling are advancing #drugdesign and protein research.
Speakers will present approaches for molecular design, prediction of protein variant effects and dynamics, and structural modelling of protein–protein interactions. The session will also take a critical perspective, addressing current limitations in #cheminformatics and practical considerations for researchers.🚨 TOMORROW🚨
⚠️ AI for molecular discovery: From drug design to protein dynamics⚠️
April 15th 2026
12:30 - 14:00
Wednesday April 15th 2026, from 12:30 to 14:00 — online (Zoom)Programme :
1️⃣ "AI for drug design" — Dragos Horvath, Strasbourg University
2️⃣ "Computational approaches for protein variant effect and motion prediction" — Elodie Laine, Sorbonne University
3️⃣ "Structural modelling and binding affinity prediction of the Human PDZ-PBM interactome" — Victor Reys, Utrecht University➡️ Registration : https://services.hosting.augure.com/Response/c7juk/%7B6f9b7a92-f72c-4db8-9259-d92aaa0f0cc3%7D
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The Coordinated Action “Diagnostic, Therapeutic and Vaccine Viral Targets” of #ANRS MIE is organising a #webinar on #AI for molecular discovery. This webinar will explore how AI and #computational #modelling are advancing #drugdesign and protein research.
Speakers will present approaches for molecular design, prediction of protein variant effects and dynamics, and structural modelling of protein–protein interactions. The session will also take a critical perspective, addressing current limitations in #cheminformatics and practical considerations for researchers.🚨 TOMORROW🚨
⚠️ AI for molecular discovery: From drug design to protein dynamics⚠️
April 15th 2026
12:30 - 14:00
Wednesday April 15th 2026, from 12:30 to 14:00 — online (Zoom)Programme :
1️⃣ "AI for drug design" — Dragos Horvath, Strasbourg University
2️⃣ "Computational approaches for protein variant effect and motion prediction" — Elodie Laine, Sorbonne University
3️⃣ "Structural modelling and binding affinity prediction of the Human PDZ-PBM interactome" — Victor Reys, Utrecht University➡️ Registration : https://services.hosting.augure.com/Response/c7juk/%7B6f9b7a92-f72c-4db8-9259-d92aaa0f0cc3%7D
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The Coordinated Action “Diagnostic, Therapeutic and Vaccine Viral Targets” of #ANRS MIE is organising a #webinar on #AI for molecular discovery. This webinar will explore how AI and #computational #modelling are advancing #drugdesign and protein research.
Speakers will present approaches for molecular design, prediction of protein variant effects and dynamics, and structural modelling of protein–protein interactions. The session will also take a critical perspective, addressing current limitations in #cheminformatics and practical considerations for researchers.🚨 TOMORROW🚨
⚠️ AI for molecular discovery: From drug design to protein dynamics⚠️
April 15th 2026
12:30 - 14:00
Wednesday April 15th 2026, from 12:30 to 14:00 — online (Zoom)Programme :
1️⃣ "AI for drug design" — Dragos Horvath, Strasbourg University
2️⃣ "Computational approaches for protein variant effect and motion prediction" — Elodie Laine, Sorbonne University
3️⃣ "Structural modelling and binding affinity prediction of the Human PDZ-PBM interactome" — Victor Reys, Utrecht University➡️ Registration : https://services.hosting.augure.com/Response/c7juk/%7B6f9b7a92-f72c-4db8-9259-d92aaa0f0cc3%7D
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The Coordinated Action “Diagnostic, Therapeutic and Vaccine Viral Targets” of #ANRS MIE is organising a #webinar on #AI for molecular discovery. This webinar will explore how AI and #computational #modelling are advancing #drugdesign and protein research.
Speakers will present approaches for molecular design, prediction of protein variant effects and dynamics, and structural modelling of protein–protein interactions. The session will also take a critical perspective, addressing current limitations in #cheminformatics and practical considerations for researchers.🚨 TOMORROW🚨
⚠️ AI for molecular discovery: From drug design to protein dynamics⚠️
April 15th 2026
12:30 - 14:00
Wednesday April 15th 2026, from 12:30 to 14:00 — online (Zoom)Programme :
1️⃣ "AI for drug design" — Dragos Horvath, Strasbourg University
2️⃣ "Computational approaches for protein variant effect and motion prediction" — Elodie Laine, Sorbonne University
3️⃣ "Structural modelling and binding affinity prediction of the Human PDZ-PBM interactome" — Victor Reys, Utrecht University➡️ Registration : https://services.hosting.augure.com/Response/c7juk/%7B6f9b7a92-f72c-4db8-9259-d92aaa0f0cc3%7D
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we're eagerly waiting for the first 3 papers in the #iccs2025 collection in the Journal of Cheminformatics to appear online!
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we're eagerly waiting for the first 3 papers in the #iccs2025 collection in the Journal of Cheminformatics to appear online!
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anyone here using Chem4Word? https://www.chem4word.co.uk/
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Preformulated Compounds Market in France | Report – IndexBox
This report is an independent strategic market study that pro…
#France #FR #Europe #EU #Assayvalidationandstandardization #biopharmamarketreport #Chemicalprobedevelopment #Cheminformatics&librarydesignsoftware #Combinatorialchemistry #forecast #High-throughputQCanalytics(LC/MS #High-throughputscreeningcampaigns #marketanalysis #NMR) #Parallelsynthesis #PreformulatedCompounds #Targetdeconvolution
https://www.europesays.com/france/2295/ -
#SWAT4HCLS is over.
Today, I am at the #KNCV CTC meeting, where we are launching the #Cheminformatics and #DrugDiscovery working group, as part of the CTC Section
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#SWAT4HCLS is over.
Today, I am at the #KNCV CTC meeting, where we are launching the #Cheminformatics and #DrugDiscovery working group, as part of the CTC Section
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#SWAT4HCLS is over.
Today, I am at the #KNCV CTC meeting, where we are launching the #Cheminformatics and #DrugDiscovery working group, as part of the CTC Section
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#SWAT4HCLS is over.
Today, I am at the #KNCV CTC meeting, where we are launching the #Cheminformatics and #DrugDiscovery working group, as part of the CTC Section
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#SWAT4HCLS is over.
Today, I am at the #KNCV CTC meeting, where we are launching the #Cheminformatics and #DrugDiscovery working group, as part of the CTC Section
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JH shows recent work where they use LLMs together with chemical similarity knowledge to do ChEBI ontology classification, the chebifier: https://chebifier.hastingslab.org/ and https://doi.org/10.1039/D3DD00238A
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JH shows recent work where they use LLMs together with chemical similarity knowledge to do ChEBI ontology classification, the chebifier: https://chebifier.hastingslab.org/ and https://doi.org/10.1039/D3DD00238A
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JH shows recent work where they use LLMs together with chemical similarity knowledge to do ChEBI ontology classification, the chebifier: https://chebifier.hastingslab.org/ and https://doi.org/10.1039/D3DD00238A
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JH shows recent work where they use LLMs together with chemical similarity knowledge to do ChEBI ontology classification, the chebifier: https://chebifier.hastingslab.org/ and https://doi.org/10.1039/D3DD00238A
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JH shows recent work where they use LLMs together with chemical similarity knowledge to do ChEBI ontology classification, the chebifier: https://chebifier.hastingslab.org/ and https://doi.org/10.1039/D3DD00238A
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Two papers for the ICCS Collection in the Journal of Cheminformatics have been tagged as accepted now. With another 4 under review, and at least one more paper to be submitted. The deadline was extended one last time.
But we are looking forward to a nice collection of work presented at the ICCS 2025!
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Two papers for the ICCS Collection in the Journal of Cheminformatics have been tagged as accepted now. With another 4 under review, and at least one more paper to be submitted. The deadline was extended one last time.
But we are looking forward to a nice collection of work presented at the ICCS 2025!
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Two papers for the ICCS Collection in the Journal of Cheminformatics have been tagged as accepted now. With another 4 under review, and at least one more paper to be submitted. The deadline was extended one last time.
But we are looking forward to a nice collection of work presented at the ICCS 2025!
-
Two papers for the ICCS Collection in the Journal of Cheminformatics have been tagged as accepted now. With another 4 under review, and at least one more paper to be submitted. The deadline was extended one last time.
But we are looking forward to a nice collection of work presented at the ICCS 2025!
