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Billion-Dollar Biotransformations: On the Metabolism of Ozanimod | https://t.co/Q645d0Qcyn The fascinating metabolism of ozanimod, a likely megablockbuster drug for UC and MS, nearly derailed its approval. We explore the technical details here. Source: drughuntersite

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RT @scipython3: Coming soon(-ish): Python for Chemists (CUP) https://t.co/ucF8Hlqep6

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RT @ProfFeynman: 17 Equations that changed the world. 🧠 https://t.co/Ic9BWGcoKq

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RT @pwk2013: #Atropisomerism is something that drug designers need to know about and here's an #OpenAccess review #isomerism #MedChem #SynChem #DrugDesign #OpenAccess https://t.co/DLljtFP6VK

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RT @ErmanisKristaps: Only 2 weeks left to apply for a fully funded 42-month #PhDposition in my group! Focused on computational investigation of organic reactions and ML. https://t.co/OALpQ0eDVI Closes 30 November 2022. Please RT and get in touch if interested! #PhD #ChemJobs #compchem #chemtwitter

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RT @ChemOrtuno: I have an open #compchem postdoc position to simulate ionic liquids with molecular dynamics. RT appreciated! Check link for details: https://t.co/9LWlgHJbIe

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The Landscape of AI/ML in Drug Discovery | https://t.co/LnQJDGJRP1 The application of AI/ML methods to drug discovery has been an area of significant investment for at least 10 years now. This three-part Drug Hunter special on AI/ML in drug discovery summarizes the field. http https://t.co/8SZxU0SEtT

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What timing! Another great KRAS(G12C) example from Genentech just published today: https://t.co/Atn8hAR280 Source: drughuntersite

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Thank You to Our Boston Event Sponsors | https://t.co/tgRTTVwCn9 Thanks to this week’s Boston event sponsors for helping make another great Drug Hunter mixer possible! We’ll be in the SF Bay Area, San Diego, Research Triangle, and the UK + EU soon - sign up to get notified https https://t.co/A22fhWG9nj

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August 2022 #MoleculesOfTheMonth Runners-Up | https://t.co/fpNSM1oAbw You’ve seen Drug Hunter’s August Molecules of the Month; now read about five more that just missed out, featuring a drug for glioblastoma repurposed as a pan-apicomplexan antiparasitic agent, and more https:// https://t.co/LLgtPuJGlk

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Drug Discovery Technology Review: Emerging Tools and Modalities in 2022Q2/Q3 | https://t.co/8fj0zL7jBb To keep you up to date on what’s happening in the biopharmaceutical industry, we’ve reviewed some of the most exciting updates from the past few months. #drughunter https://t https://t.co/ALs5xMPGxo

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Billion-Dollar Molecules: Voxelotor, A $5.4 Billion Reversible Covalent Aldehyde | https://t.co/FEScFDVcyu Pfizer expands its presence in genetic diseases by acquiring voxelotor from Global Blood Therapeutics. Dive into the mechanism of action of the first-in-class drug and more https://t.co/vP7g4dTb5C

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RT drughuntersite: ~~~~organic chemistry~~~~ https://t.co/xNgfygeVdw Source: drughuntersite https://t.co/4DEtooFcUB

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August 2022 #MoleculesOfTheMonth | https://t.co/tIDCXd3z9i A covalent, proof-of-concept KRASG12R inhibitor, an oral dihydroorotate dehydrogenase inhibitor being developed for AML, and a first-in-class YAP-TEAD protein-protein are some examples of this month's MOTM. #drughunter https://t.co/xNaaDiYvjG

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Drug Discovery Technology Review: Emerging Tools and Modalities in 2022Q2/Q3 | https://t.co/8fj0zKPIJD To keep you up to date on what’s happening in the biopharmaceutical industry, we’ve reviewed some of the most exciting updates from the past few months. #drughunter https://t https://t.co/ZDs7m0M0Em

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Today (9/27) at 8:00AM PST (11:00AM EST): Recent Highlights in Drug Discovery: Q2/Q3 2022 We'll cover drug discovery highlights from Q2/3 of 2022, including scientific gems from recent drug approvals, Molecules of the Month, and more. Register: https://t.co/lToduYtXkF https:// https://t.co/nkXhQjME3k

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RT @giribio: Well said "Don't get carried away by potency when selecting hits & leaving the kinase flatlands opens the door to exquisite" #drugdiscovery #compchem #medchem #cadd https://t.co/8ZTAKyJm5d

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Do you want to learn basics of #compchem and #DFT in computational chemistry... Please go through the best practices... https://t.co/Uw7Dk3vjBY #abinitio #TuesdayMotivaton #learn #skill #quantumchemistry

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Great opportunity for the young minds in #India to interact with the Nobel Laureates. Prepare well and apply. Best wishes. https://t.co/p6OTbGTDcz

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Small Molecule and Biotechnology-Based Therapeutics for Immunology: 2021 IPO Review Pt. VI | https://t.co/wdDBRU7ZFx Dive into the 2021 IPOs for small molecule and biotech-based drugs by immunology-focused companies, including S1P1 modulators, an IL-17 antagonist, and more https https://t.co/LbiN9lg1By

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This poll says Good understanding of #medchem by a #compchem is important for drug discovery projects. https://t.co/JUxCFbb3sv

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Drug Hunter Letters #3 - September 2022 | https://t.co/0gTBPMhQSe Drug Hunter readers Simon Bury, Callie Bryan, Bryan McKibben, Jesse Keicher, Abbas Kazimi, and Leon Wang share insightful thoughts on recent articles #drughunter https://t.co/p1VncYoSWl Source: drughuntersite https://t.co/FPv2gXQYuy

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First Disclosures from ESMC-IFMC Nice, 2022 | https://t.co/X0VJJOp2KF Our overview of this year’s EMSC-IFMC conference in Nice, France, covers the two First Disclosure sections, where companies first shared the structures of their latest clinical candidates #drughunter https:// https://t.co/e3nsBeFqjC

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Phase II Drug Metabolism | https://t.co/gFiJn6HP9I This poster shows examples of Phase II metabolism, such as: Glucuronidation Sulfonation Glutathione conjugation Methylation Acetylation Amino Acid Conjugation Thanks to HyphaD for their support of this project #drughunter htt https://t.co/2KwLjTEI2s

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#insilico https://t.co/LdiTIKCapT

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Chemical space is growing! Be ready... #drugdiscovery #drugdesign #chemicalspace #synthon https://t.co/0Q2PZwMBOx

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Do you remember when you joined Twitter? I do! #MyTwitterAnniversary https://t.co/G4Wt4Z0kMI

giribio/ML-Notebooks

:fire: A series of code examples for all sorts of machine learning tasks and applications. https://ift.tt/5Yh0fXe giribio June 6, 2022 at 12:59AM

giribio/gmx_MMPBSA

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files. https://ift.tt/T3rRZjh giribio May 27, 2022 at 02:56PM

giribio/VSFlow

https://ift.tt/Z0bDRQE giribio May 26, 2022 at 01:26AM

giribio/deepcadd

https://ift.tt/UpFb4Pr giribio May 18, 2022 at 11:37AM

giribio/deeplonge

https://ift.tt/kV7SPdR giribio May 18, 2022 at 11:37AM

giribio/deepaging

https://ift.tt/xqZ3YTp giribio May 18, 2022 at 11:36AM

giribio/codespace

Codespace testing - azure https://ift.tt/yur9OTx giribio May 11, 2022 at 01:22PM

giribio/selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry https://ift.tt/BYm4h0W giribio May 11, 2022 at 11:25AM

giribio/ASKCOS

Software package for computer aided synthesis planning https://ift.tt/LOXW1Vf giribio April 14, 2022 at 05:40PM