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suman sirimulla (@ssirimulla) profile picture

suman sirimulla

@ssirimulla

Lead, Informatics and Clinical Pharmacology at Expert Systems, Inc. Ex-Professor. Loves Chemistry, Computers, and Cricket 🏏.

 El Paso, TX
sirimullaresearchgroup.com
Joined January 2010
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  • Following399
  • Followers346
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Photo by suman sirimulla (@ssirimulla)Photo by suman sirimulla (@ssirimulla)Photo by suman sirimulla (@ssirimulla)Photo by suman sirimulla (@ssirimulla)Photo by suman sirimulla (@ssirimulla)Photo by suman sirimulla (@ssirimulla)Photo by suman sirimulla (@ssirimulla)Photo by suman sirimulla (@ssirimulla)Photo by suman sirimulla (@ssirimulla)Photo by suman sirimulla (@ssirimulla)
#compchem Professors at #ACSSpring2025 @ACSCOMP @ACSCINF
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suman sirimulla retweeted
Girinath G. Pillai (@giribio) profile picture
Girinath G. Pillai@giribio5 Nov 2024
Beyond H-bonds: The unsung heroes of protein-ligand binding! CH-π, halogen bonds & sulfur-aromatic interactions play a vital role in drug discovery. These subtle players can contribute up to 2 kcal/mol to binding affinity. #drugdiscovery #medchem #compchem #Chemistry #cadd
https://doi.org/10.1021/ja304560x

ALT https://doi.org/10.1021/ja304560x

https://doi.org/10.1021/ci400257k

ALT https://doi.org/10.1021/ci400257k

https://doi.org/10.1002/prot.20015

ALT https://doi.org/10.1002/prot.20015

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My Twitter worth is: $357.75 ➡️ funxgames.me/twitterworth
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suman sirimulla retweeted
Vishal Siramshetty (@i_wwwish) profile picture
Vishal Siramshetty@i_wwwish18 Dec 2023
CompTox @ Genentech is looking for a summer intern to work on toxicity data integration and development of predictive models. Please apply if you're interested. #Cheminformatics #DrugDevelopment #MachineLearning careers.gene.com/us/en/job/2…
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pen(Taka) (@iwatobipen) profile picture
pen(Taka)@iwatobipen17 Dec 2023
Useful package for filtering molecules of python #RDKit #Python #memo iwatobipen.wordpress.com/202…
Useful package for filtering molecules of python #RDKit #Python #memo

Useful package for filtering molecules of python #RDKit #Python #memo

I wrote blog post of how to use Lilly filter from REINVENT4. In the post, I build lilly filter from source code. After posted, Hadrien introduced me a package for using lilly filter which can call …

iwatobipen.wordpress.com
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1/2. Curious about the best ML model? 🤔 Why not leverage the power of multiple models through strategic combination? Check out our latest preprint, where we applied Combinatorial Fusion Analysis (CFA) to #ADMET datasets in @projectTDC. #MachineLearning #DataScience #withcode
ChemRxiv Bio and Med Chem (@chemRxivBiochem) profile pictureChemRxiv Bio and Med Chem@chemRxivBiochem29 Nov 2023
Enhancing ADMET Property Models Performance through Combinatorial Fusion Analysis. ift.tt/KsjtqTU #chemrxiv_biochem

Enhancing ADMET Property Models Performance through Combinatorial Fusion Analysis. | ChemRxiv

Accurate prediction of Absorption, Distribution, Metabolism, Excretion, and Toxicity(ADMET) properties is crucial for drug discovery and development. However, existing computational models for ADMET...

chemrxiv.org
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2/2. Exciting news – we've also released a Python package for easy CFA implementation! #compchem #drugdiscovery #AI #compchem pypi.org/project/cfanalysis/
cfanalysis

cfanalysis

Library to perform Combinatorial Fusion Analysis

pypi.org
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It was a nice week attending Gordon Research Conference -Drug Metabolism at Holderness School, New Hampshire.
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Nice funding opportunity for data science researchers in science. I’m not in academia anymore. If I was there, I would have gone after this funding opportunity. #compchem #drugdiscovery #nih #funding #datascience #academia
NIH Funding (@NIHFunding) profile pictureNIH Funding@NIHFunding14 Jun 2023
Development of Software for Data Science in Infectious and Immune-Mediated Diseases Research (U01 Clinical Trial Not Allowed) dlvr.it/Sqg9qP
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suman sirimulla retweeted
ForliLab (@ForliLab) profile picture
ForliLab@ForliLab13 Jun 2023
Time for a pip-update and/or pull some code from GitHub! We have a new Vina release v.1.2.4 with a few bug fixes and improvements. Release notes and binaries to download are available here: github.com/ccsb-scripps/Auto…
Image from ForliLab (@ForliLab)
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My playing XI of Indian team @BCCI for #WTCFinal R. Sharma S. Gill C. Pujara V. Kohli I. Kishan (wk) R. Jadeja R. Ashwin S. Thakur U. Yadav M. Siraj M. Shami @ImRo45 @imVkohli @ishankishan51 @cheteshwar1 @imjadeja @ashwinravi99 @imShard @mdsirajofficial @ShubmanGill
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Ritu Arora (@ritzaa2) profile picture
Ritu Arora@ritzaa228 May 2023
Need help with #containerization using #Docker/#Singularity? Interested in sharing services/tools related to containerization? Join us at the Symposium on Challenges and Opportunities in Containerization of Software and Data Products on July 23 @#PEARC23: sites.google.com/view/contai…
Image from Ritu Arora (@ritzaa2)
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Come join us at the newly opened @Bayer Research and Innovation Center in Cambridge, MA! We’re looking for two scientists to work on #MachineLearning for #chemistry and #DrugDiscovery. ML Scientist: lnkd.in/gmUnHsPU (Senior) ML Scientist: lnkd.in/gtZuVxgc
Image from Matteo Aldeghi (@matteo_aldeghi)
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suman sirimulla retweeted
RDKit (@RDKit_org) profile picture
RDKit@RDKit_org2 May 2023
The next major RDKit release, v2023.03.1 is finally here: github.com/rdkit/rdkit/relea… Builds of the new version are up on conda-forge and NPM and I believe the pypi version will also be updated soon.

Release 2023_03_1 (Q1 2023) Release · rdkit/rdkit

Release_2023.03.1 (Changes relative to Release_2022.09.1) Acknowledgements (Note: I'm no longer attempting to manually curate names. If you would like to see your contribution acknowledged with...

github.com
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Go work with awesome @pschwllr and contribute to cutting edge research.
Philippe Schwaller (he/him) (@pschwllr) profile picturePhilippe Schwaller (he/him)@pschwllr1 May 2023
Can we mimic synthetic experts with machine-learning models so that predicted synthesis routes become more strategic? Two openings (1x PhD, 1x Postdoc) in my group. The link to the opening and more information below. Retweets and likes appreciated. #compchem
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suman sirimulla retweeted
UTEP (@UTEP) profile picture
UTEP
@UTEP28 Mar 2023
For the fourth consecutive year, UTEP has broken its record for research conducted, with $130.5M in expenditures for FY 2022. We’re now No. 4 in federal research expenditures among public higher ed institutions in Texas. #PicksUp! Learn more: utepn.ws/3KcTQtM
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Scott Brown: No body knows how to do similarity with Lipid Nanoparticles. #openeyecup2023 #cup2023
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Lillian Chong: Weighted ensemble MD greatly extends the time scale. #openeyecup2023
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Matt Geballe of @OpenEyeSoftware : For lead optimization, we are shipping Reaction & Reagent based enumeration tool for generating synthetically accessible molecules. #openeyecup2023 #orion #CADD #compchem
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Jharrod LaFon of @OpenEyeSoftware : Expect more science, more HPC, more features, more hiring in 2023. #openeyecup2023
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Substantial enhancements for latency improvements, file upload/download, job scalability & reliability.
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