Featured articles
A flexible data-free framework for structure-based de novo drug design with reinforcement learning
3D-MCTS employs retrosynthetic fragments to assemble molecules within the binding pocket, ensuring superior binding affinities, favorable drug-like properties, synthetic accessibility, and appropriate conformations.
Transport limitations in polyolefin cracking at the single catalyst particle level
Catalytic cracking could enable low temperature conversion of hard-to recycle polyolefin plastics by overcoming traditional macro and microscopic mass transport limitations.
PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences
This article assesses molecular poses using steric and energetic criteria, showing that classical protein-ligand docking tools currently still outperform deep learning-based methods.
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Multidisciplinary journals: open calls for papers
Chemical Science features in our multidisciplinary journals category. Explore the latest calls for papers across our journals that cross field boundaries.
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