The R 3 m molecular descriptor (R-GETAWAY third-order autocorrelation index weighted by the atomic mass) has previously been shown to encode molecular attributes that appear to …
M Peña-Fernández, G Spanò, NS Torres-Pabón… - 2023 - digibug.ugr.es
Introduction: Solubility studies and obtaining physicochemical data on drugs in pure solvents belonging to different chemical classes are key to developing new drug …
A Bunker, J Kehrein - … Pharmaceutics: AI and Modeling in Pharma …, 2024 - books.google.com
In this chapter, we discuss the use of the computational technique of molecular dynamics (MD) simulation as a design tool for the development of polymers as a means to enhance …
MÁ Peña, A Kaproulia, DR Delgado… - Journal of …, 2024 - science.sdpublishers.org
Aims: Solubility is a molecular property decisive in the entire process from drug development and design to the final drug formulation and production, the main objective of this paper is to …
M Peña-Fernández, G Spanò… - Ars Pharmaceutica …, 2023 - SciELO Espana
Introduction: Solubility studies and obtaining physicochemical data on drugs in pure solvents belonging to different chemical classes are key to developing new drug …