Congrats to Logan & our collaborators Lucas (Sigman Group) & Reilly & @charlesthechemist.bsky.social (Merck) on the publication of our work on a cheminformatic analysis of core-atom transformations in pharmaceutically relevant heteroaromatics. Check it out in J. Med. Chem. now!
tinyurl.com/42re37pd
tinyurl.com/42re37pd
Cheminformatic Analysis of Core-Atom Transformations in Pharmaceutically Relevant Heteroaromatics
Heteroaromatics are the basis for many pharmaceuticals. The ability to modify these structures through selective core-atom transformations, or “skeletal edits”, can dramatically expand the landscape f...
doi.org
March 8, 2025 at 1:14 AM
Congrats to Logan & our collaborators Lucas (Sigman Group) & Reilly & @charlesthechemist.bsky.social (Merck) on the publication of our work on a cheminformatic analysis of core-atom transformations in pharmaceutically relevant heteroaromatics. Check it out in J. Med. Chem. now!
tinyurl.com/42re37pd
tinyurl.com/42re37pd
Out Now! Identification of chemical features for improved outer membrane permeation in mycobacteria using machine learning #MicroSky
Identification of chemical features for improved outer membrane permeation in mycobacteria using machine learning
Nature Microbiology, Published online: 30 June 2026; doi:10.1038/s41564-026-02412-5Screening 1,572 compounds for mycomembrane permeation plus cheminformatic and machine learning analyses reveals features associated with improved permeation in the pathogen Mycobacterium tuberculosis and model organism M. smegmatis.
go.nature.com
July 1, 2026 at 2:12 AM
Out Now! Identification of chemical features for improved outer membrane permeation in mycobacteria using machine learning #MicroSky
Multiple very interesting papers coming online in Nature Microbiology, but I would like to call your attention to this one.
Particularly important for the mycobacterium drug discovery community.
@siegristpalmore.bsky.social and team, congratulations.
www.nature.com/articles/s41...
Particularly important for the mycobacterium drug discovery community.
@siegristpalmore.bsky.social and team, congratulations.
www.nature.com/articles/s41...
Identification of chemical features for improved outer membrane permeation in mycobacteria using machine learning - Nature Microbiology
Screening 1,572 compounds for mycomembrane permeation plus cheminformatic and machine learning analyses reveals features associated with improved permeation in the pathogen Mycobacterium tuberculosis ...
www.nature.com
July 12, 2026 at 10:47 PM
Multiple very interesting papers coming online in Nature Microbiology, but I would like to call your attention to this one.
Particularly important for the mycobacterium drug discovery community.
@siegristpalmore.bsky.social and team, congratulations.
www.nature.com/articles/s41...
Particularly important for the mycobacterium drug discovery community.
@siegristpalmore.bsky.social and team, congratulations.
www.nature.com/articles/s41...
Implicit in my highlight here was a hope someone would do the same thing for skeletal editing and well...
chemrxiv.org/engage/chemr...
Very useful analysis - should spur lots more development in skeletal editing!
@charlesthechemist.bsky.social (Looks like Matt and Richmond aren't here yet?)
chemrxiv.org/engage/chemr...
Very useful analysis - should spur lots more development in skeletal editing!
@charlesthechemist.bsky.social (Looks like Matt and Richmond aren't here yet?)
November 19, 2024 at 9:13 PM
Implicit in my highlight here was a hope someone would do the same thing for skeletal editing and well...
chemrxiv.org/engage/chemr...
Very useful analysis - should spur lots more development in skeletal editing!
@charlesthechemist.bsky.social (Looks like Matt and Richmond aren't here yet?)
chemrxiv.org/engage/chemr...
Very useful analysis - should spur lots more development in skeletal editing!
@charlesthechemist.bsky.social (Looks like Matt and Richmond aren't here yet?)
Secondary Metabolites Predict Diazotrophic Cyanobacteria: A Model-Based Cheminformatic Approach www.mdpi.com/3459876
www.mdpi.com
September 30, 2025 at 7:55 PM
Secondary Metabolites Predict Diazotrophic Cyanobacteria: A Model-Based Cheminformatic Approach www.mdpi.com/3459876
Now on ScienceDirect!
Cheminformatic Modeling and Data Gap Filling for a Green and Sustainable Environment (elsevierconnect.bsky.social, 2026)
doi.org/10.1016/C202...
ISBN: 978-0-443-36474-7
#Cheminformatics #DataGap #Green #Sustainable #Environment
Cheminformatic Modeling and Data Gap Filling for a Green and Sustainable Environment (elsevierconnect.bsky.social, 2026)
doi.org/10.1016/C202...
ISBN: 978-0-443-36474-7
#Cheminformatics #DataGap #Green #Sustainable #Environment
June 7, 2026 at 2:37 AM
Now on ScienceDirect!
Cheminformatic Modeling and Data Gap Filling for a Green and Sustainable Environment (elsevierconnect.bsky.social, 2026)
doi.org/10.1016/C202...
ISBN: 978-0-443-36474-7
#Cheminformatics #DataGap #Green #Sustainable #Environment
Cheminformatic Modeling and Data Gap Filling for a Green and Sustainable Environment (elsevierconnect.bsky.social, 2026)
doi.org/10.1016/C202...
ISBN: 978-0-443-36474-7
#Cheminformatics #DataGap #Green #Sustainable #Environment
Opportunity for cheminformatic data scientist at AstraZeneca (Cambridge UK) ref: R-204994 | closing 06-Aug-2024 #oncology #cheminformatics #DataScience #AI #ML #CompChem #UKChemJobs #ChemJobs #chemsky 🧪
astrazeneca.wd3.myworkdayjobs.com/Careers/job/...
astrazeneca.wd3.myworkdayjobs.com/Careers/job/...
Senior AI Scientist, Oncology Computational Chemistry
Are you a cheminformatic data scientist with a passion for applying AI methods to drug discovery? Do you want to contribute to the discovery of new therapies for cancer treatment? If so, we have an ex...
astrazeneca.wd3.myworkdayjobs.com
July 17, 2024 at 6:58 AM
Opportunity for cheminformatic data scientist at AstraZeneca (Cambridge UK) ref: R-204994 | closing 06-Aug-2024 #oncology #cheminformatics #DataScience #AI #ML #CompChem #UKChemJobs #ChemJobs #chemsky 🧪
astrazeneca.wd3.myworkdayjobs.com/Careers/job/...
astrazeneca.wd3.myworkdayjobs.com/Careers/job/...
www.biorxiv.org/content/10.1...
Cited! Well, at least mentioned but for the remainder of the evening I will be dancing!
Cited! Well, at least mentioned but for the remainder of the evening I will be dancing!
Interpreting biochemical text with language models: a machine learning framework for reaction extraction and cheminformatic validation
Recent advancements in large language models (LLMs) offer new opportunities for automating the manual curation of biochemical reaction databases from scientific literature. In this study, we present a...
www.biorxiv.org
June 6, 2025 at 3:55 PM
www.biorxiv.org/content/10.1...
Cited! Well, at least mentioned but for the remainder of the evening I will be dancing!
Cited! Well, at least mentioned but for the remainder of the evening I will be dancing!
Cheminformatic Data Apps (#Streamlit Tools) from DTC Laboratory, Jadavpur University
sites.google.com/jadavpuruniv...
* LipIC-O-Pred
* BitPepPred-RA
* Soil Sorption Estimator (SSE)
* FL_AOP36_predictor
* OralAbsPredict
* RDTox
#Cheminformatics #Predictions #DataApp #Predictions #DTCLab
sites.google.com/jadavpuruniv...
* LipIC-O-Pred
* BitPepPred-RA
* Soil Sorption Estimator (SSE)
* FL_AOP36_predictor
* OralAbsPredict
* RDTox
#Cheminformatics #Predictions #DataApp #Predictions #DTCLab
September 19, 2026 at 4:43 AM
Cheminformatic Data Apps (#Streamlit Tools) from DTC Laboratory, Jadavpur University
sites.google.com/jadavpuruniv...
* LipIC-O-Pred
* BitPepPred-RA
* Soil Sorption Estimator (SSE)
* FL_AOP36_predictor
* OralAbsPredict
* RDTox
#Cheminformatics #Predictions #DataApp #Predictions #DTCLab
sites.google.com/jadavpuruniv...
* LipIC-O-Pred
* BitPepPred-RA
* Soil Sorption Estimator (SSE)
* FL_AOP36_predictor
* OralAbsPredict
* RDTox
#Cheminformatics #Predictions #DataApp #Predictions #DTCLab
🚨New Paper Alert 🚨
Check out this new paper from the Sigman and Sarpong Groups in collaboration with Merck & Co.
Congrats to first author Logan Bartholomew, a recent C-CAS alumni on the publication!
pubs.acs.org/doi/epdf/10....
#NSF #C-CAS #Chemistry
Check out this new paper from the Sigman and Sarpong Groups in collaboration with Merck & Co.
Congrats to first author Logan Bartholomew, a recent C-CAS alumni on the publication!
pubs.acs.org/doi/epdf/10....
#NSF #C-CAS #Chemistry
Cheminformatic Analysis of Core-Atom Transformations in Pharmaceutically Relevant Heteroaromatics
Heteroaromatics are the basis for many pharmaceuticals. The ability to modify these structures through selective core-atom transformations, or “skeletal edits”, can dramatically expand the landscape f...
pubs.acs.org
March 10, 2025 at 2:32 PM
🚨New Paper Alert 🚨
Check out this new paper from the Sigman and Sarpong Groups in collaboration with Merck & Co.
Congrats to first author Logan Bartholomew, a recent C-CAS alumni on the publication!
pubs.acs.org/doi/epdf/10....
#NSF #C-CAS #Chemistry
Check out this new paper from the Sigman and Sarpong Groups in collaboration with Merck & Co.
Congrats to first author Logan Bartholomew, a recent C-CAS alumni on the publication!
pubs.acs.org/doi/epdf/10....
#NSF #C-CAS #Chemistry
Interpreting biochemical text with language models:a machine learning framework for reaction extraction and cheminformatic validation https://www.biorxiv.org/content/10.1101/2025.05.15.654376v1
May 20, 2025 at 12:47 PM
Interpreting biochemical text with language models:a machine learning framework for reaction extraction and cheminformatic validation https://www.biorxiv.org/content/10.1101/2025.05.15.654376v1
Elucidating Molecular Mechanism and Chemical Space of Chalcones through Knowledge Graph and Machine Learning: A Combined Bio-Cheminformatic Pipeline https://www.biorxiv.org/content/10.1101/2024.05.05.592581v1
Elucidating Molecular Mechanism and Chemical Space of Chalcones through Knowledge Graph and Machine Learning: A Combined Bio-Cheminformatic Pipeline https://www.biorxiv.org/content/10.1101/2024.05.05.592581v1
We developed a bio-cheminformatics method, exploring disease inhibition mechanisms using machine lea
www.biorxiv.org
May 6, 2024 at 5:50 AM
Elucidating Molecular Mechanism and Chemical Space of Chalcones through Knowledge Graph and Machine Learning: A Combined Bio-Cheminformatic Pipeline https://www.biorxiv.org/content/10.1101/2024.05.05.592581v1
#YCS20 poster of Frieda Sorgenfrei showing work on the computational stability analysis of ene reductases under biocatalytic process conditions, A stability data set towards organic solvents and the computational analysis #biocatalysis #cheminformatic #machinelearning #elkcrew
May 6, 2025 at 1:00 PM
#YCS20 poster of Frieda Sorgenfrei showing work on the computational stability analysis of ene reductases under biocatalytic process conditions, A stability data set towards organic solvents and the computational analysis #biocatalysis #cheminformatic #machinelearning #elkcrew
Just Published!!!
𝐂𝐡𝐞𝐦𝐢𝐧𝐟𝐨𝐫𝐦𝐚𝐭𝐢𝐜 𝐌𝐨𝐝𝐞𝐥𝐢𝐧𝐠 𝐚𝐧𝐝 𝐃𝐚𝐭𝐚 𝐆𝐚𝐩 𝐅𝐢𝐥𝐥𝐢𝐧𝐠 𝐟𝐨𝐫 𝐚 𝐆𝐫𝐞𝐞𝐧 𝐚𝐧𝐝 𝐒𝐮𝐬𝐭𝐚𝐢𝐧𝐚𝐛𝐥𝐞 𝐄𝐧𝐯𝐢𝐫𝐨𝐧𝐦𝐞𝐧𝐭
1st Edition - May 28, 2026 (@elsevierconnect.bsky.social)
Paperback ISBN: 9780443364747
shop.elsevier.com/books/chemin...
#GreenChemistry #Sustainable #Cheminformatics #DataGapFilling #Modeling
𝐂𝐡𝐞𝐦𝐢𝐧𝐟𝐨𝐫𝐦𝐚𝐭𝐢𝐜 𝐌𝐨𝐝𝐞𝐥𝐢𝐧𝐠 𝐚𝐧𝐝 𝐃𝐚𝐭𝐚 𝐆𝐚𝐩 𝐅𝐢𝐥𝐥𝐢𝐧𝐠 𝐟𝐨𝐫 𝐚 𝐆𝐫𝐞𝐞𝐧 𝐚𝐧𝐝 𝐒𝐮𝐬𝐭𝐚𝐢𝐧𝐚𝐛𝐥𝐞 𝐄𝐧𝐯𝐢𝐫𝐨𝐧𝐦𝐞𝐧𝐭
1st Edition - May 28, 2026 (@elsevierconnect.bsky.social)
Paperback ISBN: 9780443364747
shop.elsevier.com/books/chemin...
#GreenChemistry #Sustainable #Cheminformatics #DataGapFilling #Modeling
May 31, 2026 at 2:32 AM
Just Published!!!
𝐂𝐡𝐞𝐦𝐢𝐧𝐟𝐨𝐫𝐦𝐚𝐭𝐢𝐜 𝐌𝐨𝐝𝐞𝐥𝐢𝐧𝐠 𝐚𝐧𝐝 𝐃𝐚𝐭𝐚 𝐆𝐚𝐩 𝐅𝐢𝐥𝐥𝐢𝐧𝐠 𝐟𝐨𝐫 𝐚 𝐆𝐫𝐞𝐞𝐧 𝐚𝐧𝐝 𝐒𝐮𝐬𝐭𝐚𝐢𝐧𝐚𝐛𝐥𝐞 𝐄𝐧𝐯𝐢𝐫𝐨𝐧𝐦𝐞𝐧𝐭
1st Edition - May 28, 2026 (@elsevierconnect.bsky.social)
Paperback ISBN: 9780443364747
shop.elsevier.com/books/chemin...
#GreenChemistry #Sustainable #Cheminformatics #DataGapFilling #Modeling
𝐂𝐡𝐞𝐦𝐢𝐧𝐟𝐨𝐫𝐦𝐚𝐭𝐢𝐜 𝐌𝐨𝐝𝐞𝐥𝐢𝐧𝐠 𝐚𝐧𝐝 𝐃𝐚𝐭𝐚 𝐆𝐚𝐩 𝐅𝐢𝐥𝐥𝐢𝐧𝐠 𝐟𝐨𝐫 𝐚 𝐆𝐫𝐞𝐞𝐧 𝐚𝐧𝐝 𝐒𝐮𝐬𝐭𝐚𝐢𝐧𝐚𝐛𝐥𝐞 𝐄𝐧𝐯𝐢𝐫𝐨𝐧𝐦𝐞𝐧𝐭
1st Edition - May 28, 2026 (@elsevierconnect.bsky.social)
Paperback ISBN: 9780443364747
shop.elsevier.com/books/chemin...
#GreenChemistry #Sustainable #Cheminformatics #DataGapFilling #Modeling
Available for preorder now....
𝐂𝐡𝐞𝐦𝐢𝐧𝐟𝐨𝐫𝐦𝐚𝐭𝐢𝐜 𝐌𝐨𝐝𝐞𝐥𝐢𝐧𝐠 𝐚𝐧𝐝 𝐃𝐚𝐭𝐚 𝐆𝐚𝐩 𝐅𝐢𝐥𝐥𝐢𝐧𝐠 𝐟𝐨𝐫 𝐚 𝐆𝐫𝐞𝐞𝐧 𝐚𝐧𝐝 𝐒𝐮𝐬𝐭𝐚𝐢𝐧𝐚𝐛𝐥𝐞 𝐄𝐧𝐯𝐢𝐫𝐨𝐧𝐦𝐞𝐧𝐭
shop.elsevier.com/books/chemin...
1st Edition - May 1, 2026
Imprint: @elsevierconnect.bsky.social
#Cheminformatics #Sustainable #Modeling #DataGapFilling
𝐂𝐡𝐞𝐦𝐢𝐧𝐟𝐨𝐫𝐦𝐚𝐭𝐢𝐜 𝐌𝐨𝐝𝐞𝐥𝐢𝐧𝐠 𝐚𝐧𝐝 𝐃𝐚𝐭𝐚 𝐆𝐚𝐩 𝐅𝐢𝐥𝐥𝐢𝐧𝐠 𝐟𝐨𝐫 𝐚 𝐆𝐫𝐞𝐞𝐧 𝐚𝐧𝐝 𝐒𝐮𝐬𝐭𝐚𝐢𝐧𝐚𝐛𝐥𝐞 𝐄𝐧𝐯𝐢𝐫𝐨𝐧𝐦𝐞𝐧𝐭
shop.elsevier.com/books/chemin...
1st Edition - May 1, 2026
Imprint: @elsevierconnect.bsky.social
#Cheminformatics #Sustainable #Modeling #DataGapFilling
January 23, 2026 at 2:14 PM
Available for preorder now....
𝐂𝐡𝐞𝐦𝐢𝐧𝐟𝐨𝐫𝐦𝐚𝐭𝐢𝐜 𝐌𝐨𝐝𝐞𝐥𝐢𝐧𝐠 𝐚𝐧𝐝 𝐃𝐚𝐭𝐚 𝐆𝐚𝐩 𝐅𝐢𝐥𝐥𝐢𝐧𝐠 𝐟𝐨𝐫 𝐚 𝐆𝐫𝐞𝐞𝐧 𝐚𝐧𝐝 𝐒𝐮𝐬𝐭𝐚𝐢𝐧𝐚𝐛𝐥𝐞 𝐄𝐧𝐯𝐢𝐫𝐨𝐧𝐦𝐞𝐧𝐭
shop.elsevier.com/books/chemin...
1st Edition - May 1, 2026
Imprint: @elsevierconnect.bsky.social
#Cheminformatics #Sustainable #Modeling #DataGapFilling
𝐂𝐡𝐞𝐦𝐢𝐧𝐟𝐨𝐫𝐦𝐚𝐭𝐢𝐜 𝐌𝐨𝐝𝐞𝐥𝐢𝐧𝐠 𝐚𝐧𝐝 𝐃𝐚𝐭𝐚 𝐆𝐚𝐩 𝐅𝐢𝐥𝐥𝐢𝐧𝐠 𝐟𝐨𝐫 𝐚 𝐆𝐫𝐞𝐞𝐧 𝐚𝐧𝐝 𝐒𝐮𝐬𝐭𝐚𝐢𝐧𝐚𝐛𝐥𝐞 𝐄𝐧𝐯𝐢𝐫𝐨𝐧𝐦𝐞𝐧𝐭
shop.elsevier.com/books/chemin...
1st Edition - May 1, 2026
Imprint: @elsevierconnect.bsky.social
#Cheminformatics #Sustainable #Modeling #DataGapFilling
Cheminformatic identification of small molecules targeting acute myeloid leukemia https://www.biorxiv.org/content/10.1101/2025.05.20.655224v1
May 24, 2025 at 12:48 PM
Cheminformatic identification of small molecules targeting acute myeloid leukemia https://www.biorxiv.org/content/10.1101/2025.05.20.655224v1
Developing new medicines takes a long time & costs a great deal of money. To help address this, Elise McKean & co look for new uses for old medicines 💊 that have already been approved. Using computer-based tools, they discover that flutamide can also kill parasitic worms🪱 . doi.org/10.1242/bio....
March 30, 2026 at 1:00 PM
Developing new medicines takes a long time & costs a great deal of money. To help address this, Elise McKean & co look for new uses for old medicines 💊 that have already been approved. Using computer-based tools, they discover that flutamide can also kill parasitic worms🪱 . doi.org/10.1242/bio....
Reappraisal of GPR40/FFAR1 as a Therapeutic Target for Type 2 Diabetes Mellitus: Systematic Cheminformatic Analysis of 2,637 Compounds in ChEMBL 36 Identifies Superior Candidates to Fasiglifam https://www.biorxiv.org/content/10.64898/2026.05.19.726272v1
May 22, 2026 at 3:01 AM
Reappraisal of GPR40/FFAR1 as a Therapeutic Target for Type 2 Diabetes Mellitus: Systematic Cheminformatic Analysis of 2,637 Compounds in ChEMBL 36 Identifies Superior Candidates to Fasiglifam https://www.biorxiv.org/content/10.64898/2026.05.19.726272v1
Cheminformatic identification of small molecules targeting acute myeloid leukemia https://www.biorxiv.org/content/10.1101/2025.05.20.655224v1
May 24, 2025 at 12:48 PM
Cheminformatic identification of small molecules targeting acute myeloid leukemia https://www.biorxiv.org/content/10.1101/2025.05.20.655224v1
Interpreting biochemical text with language models:a machine learning framework for reaction extraction and cheminformatic validation https://www.biorxiv.org/content/10.1101/2025.05.15.654376v1
May 20, 2025 at 12:47 PM
Interpreting biochemical text with language models:a machine learning framework for reaction extraction and cheminformatic validation https://www.biorxiv.org/content/10.1101/2025.05.15.654376v1
Elucidating Molecular Mechanism and Chemical Space of Chalcones through Knowledge Graph and Machine Learning: A Combined Bio-Cheminformatic Pipeline https://www.biorxiv.org/content/10.1101/2024.05.05.592581v1
Elucidating Molecular Mechanism and Chemical Space of Chalcones through Knowledge Graph and Machine Learning: A Combined Bio-Cheminformatic Pipeline https://www.biorxiv.org/content/10.1101/2024.05.05.592581v1
We developed a bio-cheminformatics method, exploring disease inhibition mechanisms using machine lea
www.biorxiv.org
May 6, 2024 at 5:50 AM
Elucidating Molecular Mechanism and Chemical Space of Chalcones through Knowledge Graph and Machine Learning: A Combined Bio-Cheminformatic Pipeline https://www.biorxiv.org/content/10.1101/2024.05.05.592581v1
Reappraisal of GPR40/FFAR1 as a Therapeutic Target for Type 2 Diabetes Mellitus: Systematic Cheminformatic Analysis of 2,637 Compounds in ChEMBL 36 Identifies Superior Candidates to Fasiglifam https://www.biorxiv.org/content/10.64898/2026.05.19.726272v1
May 22, 2026 at 3:01 AM
Reappraisal of GPR40/FFAR1 as a Therapeutic Target for Type 2 Diabetes Mellitus: Systematic Cheminformatic Analysis of 2,637 Compounds in ChEMBL 36 Identifies Superior Candidates to Fasiglifam https://www.biorxiv.org/content/10.64898/2026.05.19.726272v1
May 20, 2025 at 12:55 PM