5 papers · ranked by Valyu relevance
Benson Chen, Xiang Fu, Tommi Jaakkola, Regina Barzilay
Searching for novel molecular compounds with desired properties is an important problem in drug discovery. Many existing frameworks generate molecules one atom at a time. We instead propose a flexible editing paradigm that generates molecules using learned molecular fragments---meaningful substructures of molecules. To…
Kohulan Rajan, Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck
Accurate recognition of hand-drawn chemical structures is crucial for digitising hand-written chemical information found in traditional laboratory notebooks or for facilitating stylus-based structure entry on tablets or smartphones. However, the inherent variability in hand-drawn structures poses challenges for…
Saulo de Oliveira, Aryan Pedawi, Victor Kenyon, Henry van den Bedem
Commercially available, synthesis-on-demand virtual libraries contain upwards of trillions of readily synthesizable compounds for drug discovery campaigns. These libraries are a critical resource for rapid cycles of in silico discovery, property optimization and in vitro validation. However, as these libraries continue…
Hiroaki Iwata, Taichi Nakai, Takuto Koyama, Shigeyuki Mtsumoto + 2 more
Molecular generation is crucial for advancing drug discovery, material design, and chemical exploration. It expedites the search for new drug candidates, facilitates tailored material creation, and enhances our understanding of molecular diversity. By employing artificial intelligence techniques, such as molecular…
Eleni Litsa, Vijil Chenthamarakshan, Payel Das, Lydia Kavraki
Elucidating the structure of a chemical compound is a fundamental task in chemistry with application in multiple domains including the emerging field of metabolomics, with promising applications in drug discovery, precision medicine, and biomarker discovery. The common practice for elucidating the structure of a…