Fitting molecular puzzle piece by piece by V-SYNTHES. Our new fast Giga-scale virtual screening is out in Nature. Kudos to V-SYNTHES developers Anastasiia Sadybekov and Arman Sadybekov, and folks at BryanRoth and Makriyannis labs, Chemspace and Enamine Ltd 🇺🇦 nature.com/articles/s4158…

The key in the paper title is "MORE than 11 Billion". In a year, REAL Space has doubled to 21 Billion thanks to Enamine Ltd 🇺🇦 and Chemspace, and Tera-scale screens are possible in the future with V-SYNTHES.

Latest from the lab now out in Nature Communications. Here we find that schizophrenia-associated mutations in SAP97 dramatically alter glutamatergic neurotransmission in the dentate gyrus. Big congrats to Yuni Kay and the rest of the team. nature.com/articles/s4146…

Please RT! Apply to Katritch lab at USC to decipher structure-function of GPCRs and push the limits of Giga-scale ligand screening! We will start interviewing candidates in May. #GPCRs #drugdiscovery #postdoc jobrxiv.org/job/university…

Our review on computational approaches in drug discovery is finally online: nature.com/articles/s4158… We tried to keep balance between physics- and data-driven sides. Huge thanks to Anastasiia Sadybekov & 🇺🇦 friends Enamine Ltd 🇺🇦 and Chemspace for enabling many breakthroughs in this field!

Join our team at Katritch lab to explore new directions in computer-driven #DrugDiscovery using structure-based and #DeepLearning approaches. jobrxiv.org/job/university…

Join our team (katritch.usc.edu) to explore new directions in computer-driven #DrugDiscovery using #StructureBased and #DeepLearning approaches. See some ideas in Nature: rdcu.be/dhDiO and rdcu.be/cDhLh). Details here lnkd.in/gNSUXDT3 Pls RT!

🚨Vibration for millions of atoms is here!🚨 Today, we are releasing a new work showing how vibrational modes can be solved in SOTA accuracy and speed on a single piece of NVIDIA GPU! Vibrational modes for **millions** of atoms now possible w/o CG! 1/🧵

Please join us for DDI Workshop at USC, MCB-101/102 on Feb 23rd, for talks from leaders in drug discovery from USC, UCSF, CMU, UCI + pharma, discussion panel, and networking at lunch, posters and reception. Details: tinyurl.com/DDIWork RSVP: tinyurl.com/DDIRSVP Pls RT

🥁Everyday USC is vibrant, but today is more! 🎼Our work on vibrational modes for **millions** of atoms is now live! 👾 It would not be possible w/o NVIDIA We hope it's both useful and educational~~ nature 📰 rdcu.be/dFEVB GitHub 💻 Colaboratory 🖱️See🧵++!