Computational drug discovery book
#moleculardynamics #qm #NMR #comchem #drugdiscovery #wiley #chemicalspace #QuantumComputing #CloudComputing
wiley-vch.de/en?option=com_…
#moleculardynamics (MD), #CADD , #quantummechanics (QM), #artificialintelligence , #ChemicalSpace , Knowledge Bases, #Freeenergy , #AI , #insilico #ADMET , #Molecularglues , and Computing Technologies such as #cloudcomputing and #quantumcomputing in one book
MedGAN: Pioneering Molecular Design with Deep Learning
#AI #artificialintelligence #autoencoders #Biotechnology #chemicalspace #Deeplearningmodel #drugdiscovery #drugrepurposing #GenerativeAdversarialNetworks #generativeartificialintelligence
multiplatform.ai/medgan-pioneer…
Exploring beyond known chemical space is vital for drug discovery. Innovating synthetic routes and venturing into uncharted territories unlock new therapeutic possibilities. Nature's diverse compounds inspire, while AI aids prediction. #DrugDiscovery #Innovation #ChemicalSpace
When thinking about the chemical space, one wonders how close to random it is. There was no model to contrast with. Here we developed it link.springer.com/article/10.100… #chemicalspace #chemistry #graphs #hypergraphs
Old software is back to life again (Buggy). #ChemSpaceTracker A software for navigating chemical spaces! was it 10^60 molecules? We need more #chemists for that! :D
github.com/gmrandazzo/Che…
#cheminformatics #molecules #chemicalspace
We look forward to our December #PharmaBern Colloquium: Prof. Jean-Louis Reymond Jean-Louis Reymond from DCBPunibern Universität Bern! Want to know more about #chemicalspace ? Don't miss this colloquium! One week to go, save the date!
Happy to share that our work on structural classification of chemical space has been published. This is the culmination of years of hard work and dedication, and I am so proud to have been a part of this project, guided by Prof. G. Narahari Sastry
#MPDS #chemicalspace
Lijo John
SAVE THE DATE! Chemical Compound Space Conference May 21-24 2024 in Heidelberg! Amazing speakers, posters, and science! Registration will open soon! More info here: ccsc2024.github.io #chemicalspace #machinelearning
Grad student Atreyee from TIFR Hyderabad and I have found that Hund's rule stays robust in small molecules chemical space. Tonnes of data is shared as a python module pymoldis. We welcome all comments on this work.
arxiv.org/abs/2402.13801…
#compchem #chemicalspace
Our latest article discussed how #FlowChemistry solutions can unlock #ChemicalSpace .
Our flow chemistry technologies empower #SyntheticChemists to build more complex or previously unavailable molecules.
Accelerate your innovation: ow.ly/3Wak50R3v3g
#DrugDiscovery
Our #FlowChemistry instrumentation takes center stage in #DrugDiscovery laboratories, adding unparalleled value to the early phases of #DrugDevelopment .
Explore the transformative power of our platforms, designed to unlock new #ChemicalSpace : ow.ly/QE5H50QFz33
📢The digital discovery cover image for 'Alchemical analysis of FDA approved drugs' paper is published!
pubs.rsc.org/en/content/art…
Digital Discovery
Markus Orsi
Daniel Probst @[email protected]
Philippe Schwaller (he/him)
Jean-Louis Reymond
Read it here: pubs.rsc.org/en/content/art……
#chemicalspace #FDA #chemistry #chemtwitter DCBPunibern
Read about 'Occam's razor for AI: Coarse-graining Hammett' Marco Bragato's tour de force in chemical space at arxiv.org/abs/2305.07010
Work with Guido von Rudorff! #COMPCHEM #MACHINELEARNING #CHEMICALSPACE
Adaptive atomic basis sets! New preprint live arxiv.org/abs/2404.16942
Amazing work by Danish Khan and Maximilianach! #MachineLearning models of optimal scaling factors render small basis sets more accurate - at negligible overhead. #COMPCHEM #Quantumchemistry #chemicalspace
Check out our preprint 'Alchemical Analysis of FDA Approved Drugs' Markus Orsi Daniel Probst @[email protected] Philippe Schwaller (he/him) Jean-Louis Reymond ChemRxiv
👉chemrxiv.org/engage/chemrxi…
DCBPunibern Reymond Group #chemicalspace #FDA #chemistry #chemtwitter
📢The Front Cover Art for our recent paper Expanding Bioactive Fragment Space with the Generated Database GDB-13s Ye Buehler Jean-Louis Reymond is out JCIM & JCTC Journals!
👉pubs.acs.org/toc/jcisd8/63/…
ACS for Authors DCBPunibern #MyACSCover #chemicalspace #drugdiscovery #bioactivity #chemtwitter
Great new work by Yun-Wen Mao and Roman Krems UBC Chemistry Stewart Blusson Quantum Matter Institute - 'Efficient interpolation of molecular properties across #chemical compound space with low-dimensional descriptors' - iopscience.iop.org/article/10.108… #machinelearning #ChemicalSpace #compchem #quantum #AI #molecules
On the other news Akhona_Myoli confidently gave a brilliant presentation from her MSc work #cannabolomics #molecularnetworks on #cannabis #chemicalspace of #cannabis #naturalproducts #metabolomics
EMN Metabolomics Society Justin van der Hooft Fidele Tugizimana
