Roughness of Molecular Property Landscapes and Its Impact on Modellability #cheminformatics #MachineLearning
pubs.acs.org/doi/10.1021/ac…
Connor W. Coley Edward Pyzer-Knapp Joseph Morrone Nathan C. Frey Matteo Aldeghi
#current_issue #JCIM #Chemical_Information

⁦Stuart Schreiber⁩ #DEL -ivering #PROTACs at new heights 🤩 DNA-encoded library (DEL)-enabled discovery of proximity-inducing small molecules | bioRxiv #TPD biorxiv.org/content/10.110…

We are excited to share that our team has just been announced as the Grand Prize Winner of the NCATS ASPIRE Reduction-to-Practice Challenge! Congrats to the entire team (Chopra Laboratory Connor W. Coley Ram Samudrala)! ncats.nih.gov/aspire/funding… Purdue Chemistry AnfacPurdue NCATS

📢Are you an early career #researcher in #AI in the areas of #lifesciences #Bioinformatics #medchem #compbio #chembio and related fields?

Submit your work to the TAC of AI in the Life Sciences: 'Early Career Researchers in AI'.

🗓️Deadline: 31 December 2022.

🔗2zaj.short.gy/nP91d0

Hey ChemEs, We're hiring! Come be our colleague!

Our group has a new preprint out from Keir Adams on shape-conditioned 3D molecular generation & drug design! Check out his summary thread and the article at arxiv.org/abs/2210.04893

𝙷𝚎𝚕𝚕𝚘 𝚆𝚘𝚛𝚕𝚍, 𝚃𝚑𝚎 𝙶𝚘́𝚖𝚎𝚣-𝙱𝚘𝚖𝚋𝚊𝚛𝚎𝚕𝚕𝚒 𝙻𝚊𝚋 𝚑𝚊𝚜 𝚓𝚘𝚒𝚗𝚎𝚍 𝚃𝚠𝚒𝚝𝚝𝚎𝚛! 𝚆𝚎 𝚊𝚛𝚎 𝚎𝚡𝚌𝚒𝚝𝚎𝚍 𝚝𝚘 𝚜𝚑𝚊𝚛𝚎 𝚝𝚑𝚎 𝚠𝚘𝚛𝚔 𝚘𝚏 𝚘𝚞𝚛 𝚐𝚛𝚘𝚞𝚙 𝚖𝚎𝚖𝚋𝚎𝚛𝚜 𝚊𝚗𝚍 𝚝𝚘 𝚎𝚗𝚐𝚊𝚐𝚎 𝚠𝚒𝚝𝚑 𝚝𝚑𝚎 𝚌𝚘𝚖𝚖𝚞𝚗𝚒𝚝𝚢.

We (Gabe Gomes and I) are hosting the fourth symposium on 'Machine Learning and AI for Organic Chemistry' at #ACSSpring2023 . Submit your abstracts by October 17th at callforabstracts.acs.org/acsspring2023/…! Chemical synthesis, reaction prediction, catalyst discovery, experimental design + more

I will be recruiting for several positions. If you are a student/postdoc interested in doing research at the interface between ML and (computational) chemistry in the vibrant city of Paris, send me an email and I will be happy to chat about upcoming opportunities! (2/2)

Congratulations to Thijs Stuyver for finding an amazing place to start his independent career in the new year! We’ll be sad to see you go but know you’ll do great things — really excited to see your research program take off!

We just received a new record of 150 submissions this year, if you are working on AI for Science and would like to review, please sign up here forms.gle/22rWTV6yue4RVL…!

' #AI foundation for therapeutic science' is an article published by two of our science award winners and #BFBoundaryBreakers Marinka Zitnik & Connor W. Coley now online Nature Portfolio: nature.com/articles/s4158…

Excited to share our new paper in Nature Chemical Biology Nature Chemical Biology

AI is poised to transform #therapeutic #science

The Commons is an initiative to access and evaluate #AI capability across therapeutic modalities and stages of discovery 1/4

nature.com/articles/s4158…

Despite its importance for drug discovery, sample efficiency of molecular optimization is rarely discussed. This week at M2D2, 符天凡 will present a benchmark for practical molecular optimization to improve future algorithmic development.

Join us Tues (Sept 20) at 11am ET!

Best-Practice DFT Protocols for Basic Molecular Computational Chemistry doi.org/10.1002/anie.2… #compchem

Really excited about the new ELLIS ML4Molecules workshop! This year the focus is on the critical assessment of current methods.

Huge congratulations to Lucky Pattanaik for finishing his PhD! His thesis represents an impressive body of work in molecular machine learning and kinetics. As importantly, he’s one of the kindest people you could ever work with, always trying to uplift those around him

Self-Focusing #VirtualScreening with Active Design Space Pruning #drugdesign
Edward Pyzer-Knapp Connor W. Coley
pubs.acs.org/doi/10.1021/ac…
#current_issue #JCIM #compchem