Matched molecular pair analysis in drug discovery.

By A. Dossetter, E. Griffen, Andrew G. Leach. 2013

145 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Pharmaceutical Science, Spectroscopy

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Tommi S. Jaakkola
2. Regina Barzilay
3. Wengong Jin
4. Kevin Yang
5. José Miguel Hernández-Lobato
6. Shitong Luo
7. William L. Hamilton
8. Ryan-Rhys Griffiths

In Pharmaceutical Science

1. Regina Barzilay
2. Wengong Jin
3. Tommi S. Jaakkola

In Spectroscopy

1. Kevin Yang
2. Regina Barzilay
3. Wengong Jin
4. Tommi S. Jaakkola

Citations in the corpus

• Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (2018, methodology): “Our approach is closely related to matched molecular pair analysis (MMPA) (Griffen et al., 2011; Dossetter et al., 2013) in drug de novo design, where the matched pairs are hard-coded into graph transformation rules.”
• Equivariant 3D-conditional diffusion model for molecular linker design (2022, unknown): “The MMPA-based algorithm 40 and BRICS 41 used for molecule fragmentation, as well as force field relaxation procedure MMFF 46 52 .”