Anthony R Bradley

This paper introduces a tool that integrates novel chemical reactions into retrosynthesis tools, improving performance in 70% of cases and reducing synthesis costs by 20%.

This paper evaluates RNN-based de novo molecular generation under limited training data and proposes a curriculum learning approach to improve diversity and control, while highlighting limitations of SMILES representations.

This paper introduces DeepCoy, a deep learning method to generate decoy molecules that match active molecules' properties, improving virtual screening performance by reducing bias and enhancing benchmarking.

This paper introduces DEVELOP, a generative model that incorporates 3D pharmacophoric constraints to improve molecule design quality and control.

This paper introduces DeLinker, a 3D graph-based generative model for compound design that outperforms baselines by incorporating structural information.

The paper introduces MMTF, a new binary format for macromolecular structures, which is faster and smaller than PDBx/mmCIF, enabling efficient visualization and analysis.