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Youtube TV is having issues since 9:20 PM EDT. downdetector.com/status/youtube… RT if it's down for you as well #youtubetvdown

Myths & #Ligands: “ensembles of conformations are often a better model of #LigandBinding than the typical set of atomic coordinates” says Ajay N Jain. Paper by Liebeschuetz J ACS Publications Bio & Med Chem Content suggests improved models over the current methods #StructuralBiology facultyopinions.com/prime/74020826…

Discover intuitive workflows for 3D ligand-based design using the newly released Surflex eSim3D™ module. lnkd.in/eypJHYn9 #cheminformatics #deeplearning #drugdiscovery

For those of you who rely on FEP+ or similar methods for affinity prediction, consider augmenting your workflow with a machine-learning methods like QuanSA: tinyurl.com/2p8cyd35 Ann Jain @JCIM_ACS

Synergy and Complementarity between Focused #MachineLearning and Physics-Based Simulation in Affinity Prediction #cheminformatics pubs.acs.org/doi/10.1021/ac… Ajay Jain @JohnsonSR20 #current_issue #compchem

Ajay Jain Sounds kinda familiar :) x.com/GoogleAI/statu…

Kind of agree. See my replies. Curious what @edsherer and @JohnsonSR20 think...

Proud of our surprising results! Great working with Ann Jain @edsherer Alex Brueckner and Mikhail Reibarkh again: A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles pubs.acs.org/doi/10.1021/ac…

The April #ModuleoftheMonth is Surflex eSim3D, a useful tool for 3D ligand-based #DrugDesign. Surflex eSim3D lets you: 🌟 carry out 3D design even with little or no target structure information 🌟 find novel active compounds with 3D #VirtualScreening against known actives (1/2)

We're happy to announce our acquisition of BioPharmics LLC, expanding our 3D #DrugDesign and modelling offering. Welcome to Ajay & Ann who join the team, bringing extensive #CompChem & #CompBio experience, as well as industry-leading algorithms & software. 👉optibrium.com/news/optibrium…

We’re delighted to announce the launch of our new Metabolism module for StarDrop! Access precision modelling to determine Phase I and II metabolic routes, sites, products and lability - learn more in our press release: optibrium.com/news/optibrium… #DrugMetabolism #DrugDiscovery

We are excited to share a new publication showing how to use QuanSA and active-learning for rapid lead optimization (JCAMD Open Access): link.springer.com/article/10.100… Ann Jain Optibrium #QuanSA

Great working with Patrick Walters and Ann Jain on this. People should be careful with deep learning methods. Creating memorization engines is seldom useful!