Solid-State Perturbation for Solubility Improvement : A Proof of Concept

• Simple and rational: The intrinsic solubility of a compound can be systematically improved by perturbing key interactions in its crystal structure. By carefully choosing the perturbation, the end result will be a molecule similar to the original one, but with significantly higher solubility. This methodology is demonstrated on a subset of benzodiazepines, resulting in significant improvement of their solubility.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

ab initio calculations

crystal packing

drug design

solubility

X-ray diffraction

Chemistry

Kemi

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)