François Ferron 🇪🇺 🔷️🔶️ · @F2erron
83 followers · 342 posts · Server fediscience.org@AFMBlab welcome to the :fediverse: spreading the good word of #StructuralBiology about #GlycoBiology, #Disorder , #DrugDesign , #Viruses, #toxines, #crystallography & #CryoEM .
#CryoEM #crystallography #toxines #viruses #drugdesign #disorder #glycobiology #StructuralBiology
Leibniz-HKI · @LeibnizHKI
45 followers · 31 posts · Server wisskomm.social📢#JobAlert
Full #Professorship (W3) for Drug Design and Development @unijena and @LeibnizHKI
#drugdesign #drugdevelopment #antibiotics #jobopportunity
➡️Find out more: https://jobs.hki-jena.de/jobs/W3-Professorship-for-Drug-Design-and-Development-eng-j485.html
#jobalert #professorship #drugdesign #drugdevelopment #antibiotics #jobopportunity
pschmidtke · @pschmidtke
121 followers · 31 posts · Server masto.aiNew blog post on establishing a reference benchmark dataset for protein binding site comparison algorithms.
#compchem #sbdd #pocket #bindingsite #crystallography #drugdesign #drugdiscovery
#compchem #sbdd #pocket #bindingsite #crystallography #drugdesign #drugdiscovery
Samuel Kaski · @samikaski
274 followers · 47 posts · Server ellis.social
RT @FCAI_fi
Machine learning + drug discovery = @AiddOne School, happening this week at @CSAalto! Many folks from FCAI & Ellis Unit Helsinki (https://fcai.fi/ellis-unit-helsinki) are involved or speaking, incl. @samikaski @HeinonenMarkus @HLahdesmaki
#pharma #VirtualLaboratory #drugdesign @OrionPharma
#pharma #virtuallaboratory #drugdesign
· @bzdrazil
71 followers · 21 posts · Server qoto.org
RT @JCIM_JCTC
Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based #VirtualScreening #drugdesign
https://pubs.acs.org/doi/10.1021/acs.jcim.1c01460
@ATuerkova @BongersBrandon @GJPvWesten @bzdrazil
#vol62 #issue24 #JCIM #MachineLearning #DeepLearning
#virtualscreening #jcim #machinelearning #drugdesign #vol62 #issue24 #deeplearning
François Ferron 🇪🇺 · @F2erron
66 followers · 92 posts · Server fediscience.orgNational academies #Webinar - New Dimension How Computation Is Accelerating #Structure Based #drugdesign https://www.nationalacademies.org/event/02-09-2023/new-dimensions-how-computation-is-accelerating-structure-based-drug-design
#drugdesign #structure #Webinar
Rajarshi Guha · @rguha
165 followers · 103 posts · Server nerdculture.de
RT @ccdc_cambridge@twitter.com
The CSD software lets you assess hydrogen bonding in several ways. Check out our guide that explains the differences, and when to use hydrogen bond propensity, statistics, and full interaction maps.
Read it here: https://hubs.ly/Q01tMw410
#crystallography #drugdesign #compchem
🐦🔗: https://twitter.com/ccdc_cambridge/status/1608100961532125186
#crystallography #drugdesign #compchem
Emilio Gallicchio · @egallicchio
30 followers · 8 posts · Server mastodon.socialIt still blows my mind that we will do electronic structure calculations on quantum computers -- one day. #chemistry #drugdesign
#goodread #chemistry #drugdesign
Alfred Thumser · @80_T
48 followers · 142 posts · Server mas.to
"...biorthogonal (chemistry) means not interacting with biology..."
#NobelPrize #CarolynBertozzi #BioorthogonalChemistry #ClickChemistry #Chemotherapy #DrugDesign #Biochemistry
A Nobel Prize For Chemistry Work ‘Totally Separate From Biology’ https://www.sciencefriday.com/segments/nobel-prize-chemistry-biology/
#biochemistry #drugdesign #chemotherapy #clickchemistry #bioorthogonalchemistry #carolynbertozzi #nobelprize
Chemspace · @Chemspace
0 followers · 1 posts · Server SSelf.co
Here is a summary of all @Chemspace news and highlights for November in case you have missed them: https://cutt.ly/v1DIzfU
.
#chemspace #organicchemistry #drugsynthesis #science #openscience #research #biochem #eurjoc #reagents #intermediates #chemicalbuildingblocks #fluorinecompounds #drugdiscovery #chemicals #drugdesign #medicinalchemistry #orgchem #molecule #molecularbiology #sciencefunny #laboratory #screeningcompounds
#chemspace #organicchemistry #drugsynthesis #science #openscience #research #biochem #eurjoc #reagents #intermediates #chemicalbuildingblocks #fluorinecompounds #drugdiscovery #chemicals #drugdesign #medicinalchemistry #orgchem #molecule #molecularbiology #sciencefunny #laboratory #screeningcompounds
Rianne Lord · @RianneLord
13 followers · 1 posts · Server mstdn.science
#Introday #introduction #NewToMastodon #firstpost
I am Rianne, an Assoc. Prof. and UKRI Future Leader Fellow at the University of East Anglia, UK. We are focused on #InorganicChemistry #anticancer and #drugdesign with cheap and bioavailable #metallodrugs
I love #colourful #chemistry #crystals and #crystallography - these will make up the majority of my posts! 😍💎 With some occasional pictures of my interests in #crochet and #travelling
#Introday #introduction #NewToMastodon #firstpost #InorganicChemistry #anticancer #drugdesign #metallodrugs #colourful #chemistry #Crystals #crystallography #crochet #travelling
Daniel Șterbuleac · @sterbuleac
0 followers · 6 posts · Server ohai.socialBuilding a reliable protein-ligand molecular dynamics (MD) system can be tedious and time-consuming. I automated this process using #python and #UCSFChimera and CHARMM-GUI. Check the scripts at my personal website
https://danielsterbuleac.com/md-protein-ligand/
#compbio #drugdesign
#python #ucsfchimera #compbio #drugdesign
Mike Ando · @dmikeando
87 followers · 408 posts · Server fediscience.org@MingqingCai #DrugDesign and #CompChem go with #DrugDiscovery for me.
#drugdiscovery #compchem #drugdesign
Rajarshi Guha · @rguha
108 followers · 37 posts · Server nerdculture.de
RT @ccdc_cambridge@twitter.com
Learn more about the Solid Form Informatics and how it can help assess potential risks associated with polymorphism and stability.
Live demos and Q&A with our scientists in this webinar.
Register your place: 🔗https://hubs.ly/Q01qJY5P0
🐦🔗: https://twitter.com/ccdc_cambridge/status/1590748622802784257
Jonas Verhellen · @jverhell
212 followers · 16 posts · Server qoto.orgNow that I have the opportunity, let me #introduce our quality-diversity #compchem algorithm to Mastadon. It's based on @janhjensen 's generative algorithm. We avoid stagnation issues, and illuminates opportunities across chemical space, and outperforms #deeplearning approaches!
Code: https://github.com/Jonas-Verhellen/Argenomic
Paper: https://pubs.rsc.org/en/content/articlelanding/2020/sc/d0sc03544k
#introduce #compchem #drugdesign #deeplearning #optimisation #algorithm #chemistry #generative
Jonas Verhellen · @jverhell
212 followers · 16 posts · Server qoto.orgSo time for my #introduction. I'm a #phd fellow at the University of #Oslo working on #computational #neuroscience and #drugdesign. I am interested in computational diversity, psychiatric disorders and accelerating biophysical neuron models. #JAX #python #science #academia #compchem #deeplearning #neuromastodon
#introduction #oslo #computational #jax #neuromastodon #phd #neuroscience #drugdesign #python #science #academia #compchem #deeplearning
Cedric Graebin · @cedric
88 followers · 88 posts · Server fediscience.orgHi there! My name is Cedric and I'm a synthetic medicinal chemist. I design and develop new molecules hoping to find something useful to treat neglected tropical diseases such as #Malaria, #Leishmaniasis and #Chagas disease.
Currently I am a #MedicinalChemistry trainer at the Wellcome Centre for Anti-Infectives Research at the University of Dundee, Scotland. My interests are #chemistry, #DrugDesign, #compchem and some #python on the side.
#python #compchem #drugdesign #chemistry #MedicinalChemistry #Chagas #Leishmaniasis #malaria #introduction
2877133136 · @2877133136
1 followers · 13801 posts · Server 285936586.masto.hostAfter the enormous jump in accuracy of protein structure prediction by deep learning #AI methods: are models good enough to predict protein ligand complexes e.g. for #DrugDesign? #CASP15 pilot experiment open for registration, first targets coming soon: https://predictioncenter.org/news.cgi#421 https://twitter.com/TorstenSchwede/status/1521721959599464453/photo/1
2877133136 · @2877133136
1 followers · 13801 posts · Server 285936586.masto.hostAfter the enormous jump in accuracy of protein structure prediction by deep learning #AI methods: are models good enough to predict protein ligand complexes e.g. for #DrugDesign? #CASP15 pilot experiment open for registration, first targets coming soon: https://predictioncenter.org/news.cgi#421 https://twitter.com/TorstenSchwede/status/1521721959599464453/photo/1
2877133136 · @2877133136
1 followers · 13801 posts · Server 285936586.masto.host#HighlightOfTheWeek Permeation of the small molecule zacopride through a membrane bilayer using the weighted ensemble path sampling strategy. Work by @ltchong and colleagues. @OpenEyeSoftware @WestpaSoftware #compchem #drugdesign https://t.co/1o962reIRt https://twitter.com/JCIM_JCTC/status/1520070465141841920/video/1
#drugdesign #compchem #HighlightOfTheWeek