Our #CECAM Flagship Workshop brought together leading minds from academia & industry to push the boundaries of #QM, #ML & #MD in #DrugDesign. Big thanks to @cecamevents.bsky.social @iocbprague.bsky.social @iocbtech.bsky.social & to all participants for the energy & insights! #compchem #SQM

Final sessions at our #CECAM Workshop featured Lance Westerhoff, Peter Nagy & Subrahmanyam Sappati on QM/MM refinement, high-level #QM benchmarking & antifungal design. A strong finish with lively discussions & closing remarks! @cecamevents.bsky.social #CECAMinPrague @iocbprague.bsky.social

Day 3 opened with Kenneth Atz @Roche tackling the holy grail of #CADD: P-L binding #affinity prediction. By reframing limits of data & models, we can focus on the next solvable challenges - a sharp reminder of complexity & progress ahead. #CECAM @cecamevents.bsky.social @iocbprague.bsky.social

Closing Day2 with exciting talks: M.Lepsik on #SQM scoring on AI-generated structures,M.Hennemann on local properties at P-L interfaces & I.Gordiy on enhanced sampling with ML potentials.Inspiring end before our social dinner! @cecamevents.bsky.social @iocbprague.bsky.social @iocbtech.bsky.social

This afternoon at our @cecamevents.bsky.social Workshop in Prague: Talks by Ulf Ryde, Ran Friedman & Charles-Alexandre Mattelaer explored QM methods for binding affinity, energy decomposition & binding geometries. Great discussions on rigorous QM in drug design! #compchem @iocbprague.bsky.social

Morning session of our #CECAM Workshop in Prague featured @gdefabritiis.bsky.social presenting a ML force field for drug discovery, Julien Michel on electrostatic embedding for ML/MM free energy calcs, and Carlos Cruz Marin on ML models for logP. @iocbprague.bsky.social @cecamevents.bsky.social

We opened Day 2 of our #CECAM flagship workshop in Prague with the CECAM director Andrea Cavalli, highlighting steered #MD, dynamical docking & the complexity of binding energetics, and the challenges ahead. 🚀 #CECAMinPrague @iocbprague.bsky.social @cecamevents.bsky.social @iocbtech.bsky.social

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#cecam #cecam #quantumchemistry #drugdesign #machinelearning #cecam #iocb #sqm #cecaminprague #compchem | Adam Pecina

The afternoon of Day 1 at the #CECAM Flagship Workshop “Quantum Chemistry for Drug Design: From Theory to Applications” in Prague continued with a great line-up of talks. Andreas Göller shared experi...

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Day 1 of our #CECAM Flagship Workshop in Prague started strong! Talks by Kennie Merz, Jan Řezáč, Markus Hermann & Hamza Ibrahim sparked great discussion on #QM, #ML & #DrugDesign Thanks to @iocbprague.bsky.social, @iocbtech.bsky.social & @cecamevents.bsky.social for support! #compchem #SQM

Tomorrow we kick off our #CECAM Flagship Workshop on Quantum Chemistry for Drug Design (Sept 8–10, Prague). 3 days of cutting-edge talks bridging #QM #ML & #drugdesign with world-class speakers shorturl.at/5sooU #compchem #SQM @iocbtech.bsky.social @cecamevents.bsky.social @iocbprague.bsky.social

Leaving Boston today after a great visit where we gave a hands-on training in #SQM affinity predictions. Now heading north to Maine, where I have the honor of chairing the GRS in #CADD & presenting our latest work at the #GRC. Looking forward to the discussions, connections & science ahead!

🚨 Program Update: CADD GRS 2025! We're excited to welcome @wpwalters.bsky.social as our keynote: "AI in Drug Discovery – Revolution, Evolution, or Complete Nonsense?" A perfect kickoff for an inspiring weekend in Portland! 🔗 www.grc.org/computer-aid... #CADDGRS2025 #drugdesign #compchem

Adam Pecina@adampecina.bsky.social · last yr.

🏁 Program is live for the 2025 GRS on Computer-Aided Drug Design! Overwhelming interest, top-tier abstracts, and a fantastic lineup incl. keynote Charlotte Deane + stellar mentorship panel. Can't wait! 🔗 www.grc.org/computer-aid... #CADDGRS2025 #GRC #CompChem #DrugDesign

🏁 Program is live for the 2025 GRS on Computer-Aided Drug Design! Overwhelming interest, top-tier abstracts, and a fantastic lineup incl. keynote Charlotte Deane + stellar mentorship panel. Can't wait! 🔗 www.grc.org/computer-aid... #CADDGRS2025 #GRC #CompChem #DrugDesign

🚀 Exciting news! We're organizing a @cecamevents.bsky.social Flagship Workshop on Quantum Chemistry in Drug Design in Prague, Sept 8–10, 2025! Join top experts from academia & industry. Few spots left for contributed talks! 📢 Apply now: www.cecam.org/workshop-det... #compchem #cadd #QM #CECAM

Are single-structure scoring functions truly inferior to MD-based free energy methods? We recalibrated Wang dataset to test various approaches: 🔹 Conventional SFs (R² = 0.26) 🔹 SQM2.20 (R² = 0.47) 🔹 MD-based methods (R² = 0.52) Check our newest preprint: doi.org/10.26434/che... #cadd #compchem

Comparative Analysis of Quantum-Mechanical and standard Single-Structure Protein-Ligand Scoring Functions with MD-Based Free Energy Calculations

Single-structure scoring functions have been considered inferior to expensive ensemble free energy methods in predicting protein-ligand affinities. We are revisiting this dogma with the recently devel...

doi.org

QM-based scoring function SQM2.20 - a universal yet computationally efficient physics-based method yielding reliable DFT quality affinity predictions in minutes! www.nature.com/articles/s41... + new high-quality benchmark PL-REX dataset for the rigorous validation of your method #compchem #cadd

New Perspective on Community Benchmarking in Structure-Based Drug Design (SBDD)! #SBDD predictions need reliable benchmarks - diverse targets, high-quality affinity & structural data, and blinded validation. Let’s make it happen! 🔗 Read more: doi.org/10.1021/acs.... #DrugDiscovery #CompChem

The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks

Computational tools for structure-based drug design (SBDD) are widely used in drug discovery and can provide valuable insights to advance projects in an efficient and cost-effective manner. However, d...

doi.org