Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity

By G. Papadatos, M. Alkarouri, Valerie J. Gillet, Peter Willett, Visakan Kadirkamanathan, C. Luscombe, G. Bravi, N. Richmond, S. Pickett, J. Hussain and 3 more. 2010

120 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Molecular Biology, Spectroscopy

How researchers see this paper

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

In Molecular Biology

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

In Spectroscopy

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

Citations in the corpus

• mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets (2018, background): “10,17 A transformation which substitutes a hydrogen atom in a carboxylic acid with a methyl group, for example, results in different molecular property changes than the same substitution in an aliphatic chain.”