Kirubakaran Palani (@npkirubakaran) 's Twitter Profile
Kirubakaran Palani

@npkirubakaran

Institute Research Investigator | MD Anderson Cancer Center | Computational Chemistry and Drug Design | Deep Learning 🖥💻💊🔬💉

ID: 1110762091

linkhttps://www.mdanderson.org/research.html calendar_today22-01-2013 06:19:06

69 Tweet

74 Followers

308 Following

Avner Schlessinger (@schlessingerlab) 's Twitter Profile Photo

Very proud of this work led by Aveda.Sci Elias Ndaru, Ph.D. and Alisa Garaeva with fantastic collaborators Cristina Paulino Max Bonomi, Dirk Slotboom, and Christof Grewer. We use modeling, cryo-EM, synthetic chemistry, and functional assays to characterize ASCT2 biorxiv.org/cgi/content/sh…

Nature Methods (@naturemethods) 's Twitter Profile Photo

The past 5 years of developments of the Rosetta macromolecular modeling software are described in this Perspective from the #RosettaCommons team. rdcu.be/b4yAI (freeview)

The past 5 years of developments of the Rosetta macromolecular modeling software are described in this Perspective from the #RosettaCommons team. rdcu.be/b4yAI (freeview)
Stephen Ra (@stephenrra) 's Twitter Profile Photo

A list of accepted papers at #icml2020 on molecular design (apologies if I've missed anything): Reinforcement Learning for Molecular Design Guided by Quantum Mechanics arxiv.org/abs/2002.07717 A Generative Model for Molecular Distance Geometry arxiv.org/abs/1909.11459 1/

IOCB Prague (@iocbprague) 's Twitter Profile Photo

How is a metal formed? An int. team led by Pavel Jungwirth #IOCBPrague has mapped at the molecular level the electrolyte-to-metal transition in alkali metal–liquid ammonia solutions and earned cover page in Science Magazine. uochb.cz/en/news/182/ho… doi.org/10.1126/scienc…

How is a metal formed? An int. team led by Pavel Jungwirth #IOCBPrague has mapped at the molecular level the electrolyte-to-metal transition in alkali metal–liquid ammonia solutions and earned cover page in <a href="/ScienceMagazine/">Science Magazine</a>.

uochb.cz/en/news/182/ho…

doi.org/10.1126/scienc…
Kirubakaran Palani (@npkirubakaran) 's Twitter Profile Photo

Our new method describing the comparative modeling of the #proteinkinases, and their shared pattern of interactions with Type I inhibitors. Very proud of this work and thanks to John Karanicolas and the whole team😀. #bioRxiv #PDB

Avner Schlessinger (@schlessingerlab) 's Twitter Profile Photo

Check out our new preprint where we combine protein structure with deep learning, to improve the reproducibility of transcriptomic signatures across datasets and identify relationships among drugs. Collaborative effort by our #DTxoS Lincs center biorxiv.org/content/10.110…

Folding@home (@foldingathome) 's Twitter Profile Photo

🚨#COVID19 PAPER ALERT🚨 With your help, F@h became the first #exascale computer, collected 100,000X more data than a normal paper, learned how the #Demogorgon evades our immune system, and discovered drug targets called ‘cryptic’ pockets (#FAHPockets)! biorxiv.org/content/10.110…

🚨#COVID19 PAPER ALERT🚨
With your help, F@h became the first #exascale computer, collected 100,000X more data than a normal paper, learned how the #Demogorgon evades our immune system, and discovered drug targets called ‘cryptic’ pockets (#FAHPockets)!
biorxiv.org/content/10.110…
Roland Dunbrack 🏳️‍🌈 @rolanddunbrack.bsky.social (@rolanddunbrack) 's Twitter Profile Photo

Our database on the classification of protein kinase conformations is now online:dunbrack3.fccc.edu/kincore Browsable by kinase gene/family, conformational class (6 DFGin classes, 1 DFGout, 1 DFGinter), PDB ligand, inh. type. Appreciate feedback/RT. rcsb pdb 💉🧬💻🔬💊🌱🧠🦠 Protein Data Bank PDBj_en

Our database on the classification of protein kinase conformations is now online:dunbrack3.fccc.edu/kincore Browsable by kinase gene/family, conformational class (6 DFGin classes, 1 DFGout, 1 DFGinter), PDB ligand, inh. type. Appreciate feedback/RT. <a href="/buildmodels/">rcsb pdb 💉🧬💻🔬💊🌱🧠🦠</a> <a href="/PDBeurope/">Protein Data Bank</a> <a href="/PDBj_en/">PDBj_en</a>
Nathan Brown (@nathanbroon) 's Twitter Profile Photo

Registration is now open for our 3rd Artificial Intelligence in Chemistry meeting. It is now being held virtually and is free to register here: maggichurchouseevents.co.uk/bmcs/AI-2020.h… #AIChem20 #CompChem #MedChem #QSAR #ArtificialIntelligence #MachineLearning #AI #ML RSC_CICAG RSC BMCS

Registration is now open for our 3rd Artificial Intelligence in Chemistry meeting. It is now being held virtually and is free to register here: maggichurchouseevents.co.uk/bmcs/AI-2020.h… #AIChem20 #CompChem #MedChem #QSAR #ArtificialIntelligence #MachineLearning #AI #ML <a href="/RSC_CICAG/">RSC_CICAG</a> <a href="/RSC_BMCS/">RSC BMCS</a>
MolSSI (@molssi_nsf) 's Twitter Profile Photo

The application window for the first round of 2021 MolSSI Seed or Investment Fellowships is open until October 1! Embark on a journey of research, mentoring, and so much more! molssi.org/2020/08/17/202…

The application window for the first round of 2021 MolSSI Seed or Investment Fellowships is open until October 1! Embark on a journey of research, mentoring, and so much more! 
molssi.org/2020/08/17/202…
John Karanicolas (he/him) (@johnkaranicolas) 's Twitter Profile Photo

My postdoc Jake is in the Spotlight! shar.es/aosQ7B . Jake is also the lead author of my lab's most startling paper ever: he introduces a de novo binding site into an antibody, then uses complementary small mols to tune antigen binding... pubs.acs.org/doi/10.1021/ac…

Roland Dunbrack 🏳️‍🌈 @rolanddunbrack.bsky.social (@rolanddunbrack) 's Twitter Profile Photo

We created a website & Python script that renumbers residues in PDB files with UniProt numbering. It returns mmCIF & PDB format files of the ASU & bio assemblies for any list of entries or UniProtIDs. Plz help us test it. rcsb pdb 💉🧬💻🔬💊🌱🧠🦠 PDBj_en Protein Data Bank dunbrack3.fccc.edu/PDBrenum/

We created a website &amp; Python script that renumbers residues in PDB files with UniProt numbering. It returns mmCIF &amp; PDB format files of the ASU &amp; bio assemblies for any list of entries or UniProtIDs. Plz help us test it. <a href="/buildmodels/">rcsb pdb 💉🧬💻🔬💊🌱🧠🦠</a> <a href="/PDBj_en/">PDBj_en</a> <a href="/PDBeurope/">Protein Data Bank</a>  dunbrack3.fccc.edu/PDBrenum/
Jessica Nash (@jessica_a_nash) 's Twitter Profile Photo

Visualization workshop from this weekend is online! Check out the online materials or the video! (If you’re watching the video python starts 20ish minutes in after introduction)

John Karanicolas (he/him) (@johnkaranicolas) 's Twitter Profile Photo

Excited to make this important work public! It turns out that building *truly useful* AI models for inhibitor/kinase interactions remains really challenging, as demonstrated by the careful studies of Gabriel Ong and Kirubakaran Palani. biorxiv.org/content/10.110…

Kaushik Lakkaraju (@sirishlakkaraju) 's Twitter Profile Photo

Dear molecular dynamics (MD) practitioners : Tired of setting up, running and analyzing your simulations one-by-one? Presenting an automated workflow that runs Desmond MD with a library of ligands and generates Simulation Fingerprints (SimFP).

Kaushik Lakkaraju (@sirishlakkaraju) 's Twitter Profile Photo

Our paper discussing an automated workflow for running and analyzing MD simulations is now published in #JCAMD: link.springer.com/article/10.100…. We are continuing to add more features such as expanding MD engines, FFs & ML analysis of trajectories. Feedback most welcome! #MDFit