Tommaso Corti·May 22I Spent a Week Running Quantum Algorithms on a Drug Discovery Problem. Here’s What I Learned.I have been following quantum optimization algorithms for a while (QAOA, VQE, quantum annealing,…) at a theoretical level. The math is…A response icon1A response icon1
Y.J. Chen·May 16Breaking the Academic Cage: A $170k (NT$5.4M) Virtual Screening PipelineA response icon1A response icon1
Shreyasree G·Jun 9, 2025How AutoDock Vina Rewrote the Rules of Molecular DockingMolecular drug discovery is no longer confined to wet labs. With the explosion of structural biology data and computational power, virtual…
Mykola Protopopov·Sep 5, 2024FeatureDock: Protein-Ligand Docking Guided by Physicochemical Feature-Based Local Environment…In the realm of computational drug discovery, predicting the interaction between proteins and ligands remains a significant challenge…
Mykola Protopopov·Jun 9, 2024PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to…Classical docking relies on physical and chemical principles to predict interactions, using scoring functions to evaluate binding…
Alpana Siddareddi·Feb 20, 2024Predicting Protein-Ligand Binding Affinities with Machine LearningIntroductionA response icon1A response icon1
Prabindh Sundareson·Dec 29, 2023Efficiency of MonteCarlo methodsIn a recent work that involved improving the performance of a molecular docking simulator on GPU, it was interesting to identify some…
Oleksii Gavrylenko·Sep 17, 2023ML-Boosted Docking Enables the Efficient Structure-Based Virtual Screening……of Giga-Scale Enumerated Chemical Libraries. Article Review
