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We published JCIM & JCTC Journals our drug design method, DrugHIVE, a deep hierarchical generative model to design new drug-like molecules and explore the vast chemical space in work led by Jesse Weller with predicted drugs soon to come USC Dornsife College of Letters, Arts & Sciences USC Research USC pubs.acs.org/doi/10.1021/ac…

Excited to share our new AI drug design method DrugHIVE pubished in JCIM & JCTC Journals. Remo Rohs lab USC Dept. of Quantitative & Computational Biology. #compchem #machinelearning Structure-Based Drug Design with a Deep Hierarchical Generative Model pubs.acs.org/doi/10.1021/ac… GitHub: github.com/jssweller/Drug… 🧵1/6

Automated molecular optimization of a BRD4 inhibitor using #AlphaFold predicted structure with our new #GenerativeAI drug design method, DrugHIVE. paper: pubs.acs.org/doi/10.1021/ac… GitHub: github.com/jssweller/Drug… Remo Rohs lab USC Dept. of Quantitative & Computational Biology. JCIM & JCTC Journals. #compchem #machinelearning

Our recent AI drug design paper pubs.acs.org/doi/10.1021/ac… led by USC USC Dornsife College of Letters, Arts & Sciences student Jesse Weller now published with an American Chemical Society journal cover in JCIM & JCTC Journals. If you work on drug targets with exp or AF structure, we invite ideas for collaboration ACS for Authors #MyACSCover

VAEs are still in the game! We show that hierarchical VAE models can outperform leading diffusion models in drug molecule generation tasks. #GenerativeAI paper: pubs.acs.org/doi/10.1021/ac… code: github.com/jssweller/Drug… JCIM & JCTC Journals. Remo Rohs lab USC Dept. of Quantitative & Computational Biology. #compchem #machinelearning

CAN YOU USE Generative #AI for drug design ? Jesse Weller (Jesse Weller) + Remo Rohs (Remo Rohs)' mind-blowing new paper [1] + their video (excerpt here) use hierarchical variational autoencoders (VAEs) to design drugs that match protein binding sites. If you've been wondering how

Check out our new cover in the current issue of JCIM & JCTC Journals! #GenerativeAI #DrugDesign Structure-Based Drug Design with a Deep Hierarchical Generative Model pubs.acs.org/doi/10.1021/ac… code: github.com/jssweller/Drug…

Our field of computational biology received another Nobel Prize this week. Here is the USC News Briefing: dornsife.usc.edu/news-briefs/ne…

The USC/QBIO department is now accepting applications for the CBB PhD program. Please share with any interested undergraduate and Master's students. qcb-dornsife.usc.edu/application We will have zoom information sessions Nov 1 and 15, please contact me directly for a registration link.

Much of the success of breakthroughs, such as AlphaFold, is thanks to a database of protein structures dreamed up in the 1960s by Helen Berman go.nature.com/4hp4UCP

New Nucleic Acids Res paper with latest iteration of DNAproDB dnaprodb.usc.edu, a database for analyzing and visualizing protein-DNA complexes with more features and new PDB structures rcsb pdb 💉🧬💻🔬💊🌱🧠🦠 added weekly. Raktim Mitra w/Helen Berman USC Dornsife College of Letters, Arts & Sciences USC academic.oup.com/nar/advance-ar…

SZ @ X3EM x/acc Ai Robotics 3D print skyscrapers It’s mainly PhD students giving updates in their unpublished thesis work but here is a super cool paper by Jesse Weller and Remo Rohs pubmed.ncbi.nlm.nih.gov/39058534/

Mind-blowing talk on #AI for synthetic biology: Raktim Mitra + Remo Rohs use geometric deep learning [1] to figure out how DNA and proteins bind and design binding molecules. 💡If a protein (e.g. a transcription factor) targets a specific DNA sequence, you may want to figure out

Our new paper "DNAdesign: feature-aware in silico design of synthetic DNA through mutation" led by USC Dornsife College of Letters, Arts & Sciences USC Dept. of Quantitative & Computational Biology graduate student Yingfei Wang. DNAdesign provides ultra-fast DNA shape prediction and physicochemical encoding of functional groups. academic.oup.com/bioinformatics…

New collaborative paper from our lab led by Aleique Allen in Dr. Peter Qin's lab USC Chemistry USC Dornsife College of Letters, Arts & Sciences using SELEX-seq to study the role of DNA flexibility in CRISPR-Cas12a gene editing system. Our lab alum Dr. Brendon Cooper contributed to the work. nature.com/articles/s4159…

I was recently elected Fellow of the International Society for Computational Biology ISCB News. I am very honored and thankful to my current and former lab members USC Dornsife College of Letters, Arts & Sciences USC Research USC. dornsife.usc.edu/news-briefs/fa…

Our latest paper introducing a tool for protein-RNA structure analysis and visualization, RNAproDB, rnaprodb.usc.edu, has been published Journal of Molecular Biology, co-led by Raktim Mitra Raktim Mitra , Ari Cohen, & Wei Yu Tang USC Dept. of Quantitative & Computational Biology USC Dornsife College of Letters, Arts & Sciences USC Research USC sciencedirect.com/science/articl…

Congratulations to the Graduates of the Department of Quantitative and Computational Biology, their parents and families! We held our USC Dept. of Quantitative & Computational Biology reception this year at the corner of Jefferson and Hoover, and everyone enjoyed the event. Congrats, QBIO Graduates! USC Dornsife College of Letters, Arts & Sciences USC