Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.

ABSTRACT: Hydrogen bonding is an interaction of great importance in drug discovery and development as it may significantly affect chemical and biological processes including the interaction of small molecules with other molecules, proteins, and membranes. In particular, hydrogen bonding can impact drug-like properties such as target affinity and oral availability which are critical to developing effective pharmaceuticals, and therefore, numerous methods for the calculation of properties such as hydrogen-bond strengths, free energy of hydration, or water solubility have been proposed over time. However, the accessibility to efficient methods for the predictions of such properties is still limited. Here, we present the development of Jazzy, an open-source tool for the prediction of hydrogen-bond stren

SUBMITTER: Ghiandoni GM 

PROVIDER: S-EPMC10011384 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature