Machine learning analysis of molecular dynamics properties influencing drug solubility.

ABSTRACT: Solubility is critical in drug discovery and development, as it significantly influences a medication's bioavailability and therapeutic efficacy. Understanding solubility at the early stages of drug discovery is essential for minimizing resource consumption and enhancing the likelihood of clinical success via prioritizing compounds with optimal solubility. Molecular dynamics (MD) simulation is a powerful computational tool for modeling various physicochemical properties, particularly solubility. MD simulations offer a detailed perspective on molecular interactions and dynamics, providing insights into the factors influencing solubility. This study aims to statistically examine the impact of ten MD-derived properties, along with octanol-water partition coefficient (logP), one of the most in

SUBMITTER: Sodaei Z 

PROVIDER: S-EPMC12290097 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature