RT @vi_seem: First speakers @RossenApostolov @Zoecournia introduced @BioExcelCoE & @viseem. @zoecournia talked on “Computer-aided drug desi…
RT @zoecournia: Today I am part of a wonderful workshop on Advanced #Biomolecular #Simulations https://t.co/rUfXLbcaJe
Today I am part of a wonderful workshop on Advanced #Biomolecular #Simulations
RT @vi_seem: First speakers @RossenApostolov @Zoecournia introduced @BioExcelCoE & @viseem. @zoecournia talked on “Computer-aided drug desi…
First speakers @RossenApostolov @Zoecournia introduced @BioExcelCoE & @viseem. @zoecournia talked on “Computer-aided drug design to predict binding poses and relative binding affinities for FXR ligands in the @drugdesigndata Grand Challenge 2”. See pap
RT @zoecournia: BR Brooks on predicting free energies- beware of publications with more accurate predictions than blind challenges. Indeed…
RT @zoecournia: BR Brooks on predicting free energies- beware of publications with more accurate predictions than blind challenges. Indeed…
RT @zoecournia: BR Brooks on predicting free energies- beware of publications with more accurate predictions than blind challenges. Indeed…
BR Brooks on predicting free energies- beware of publications with more accurate predictions than blind challenges. Indeed our #D3R @drugdesigndata paper had a RMSE of ~2kcal/mol for relative free energies of binding comp. to 1kcal/mol by Schrodinger https
RT @zoecournia: Our #D3R paper is out! Download it together with all data: https://t.co/QFrGZJr5k6 Thank u @drugdesigndata for organizing G…
RT @zoecournia: Our #D3R paper is out! Download it together with all data: https://t.co/QFrGZJr5k6 Thank u @drugdesigndata for organizing G…
RT @zoecournia: Our #D3R paper is out! Download it together with all data: https://t.co/QFrGZJr5k6 Thank u @drugdesigndata for organizing G…
RT @zoecournia: Our #D3R paper is out! Download it together with all data: https://t.co/QFrGZJr5k6 Thank u @drugdesigndata for organizing G…
RT @zoecournia: Our #D3R paper is out! Download it together with all data: https://t.co/QFrGZJr5k6 Thank u @drugdesigndata for organizing G…
Our #D3R paper is out! Download it together with all data: https://t.co/QFrGZJr5k6 Thank u @drugdesigndata for organizing Grand Challenge 2! Thank u @vi_seem for funds & support! Final authenticated paper version available at: https://t.co/CZitvolRbc #
Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2. https://t.co/Wzkppnx03A