OFraMP: a fragment-based tool to facilitate the parametrization of large molecules.

An Online tool for Fragment-based Molecule Parametrization (OFraMP) is described. OFraMP is a web application for assigning atomic interaction parameters to large molecules by matching sub-fragments within the target molecule to equivalent sub-fragments within the Automated Topology Builder (ATB, atb.uq.edu.au) database. OFraMP identifies and compares alternative molecular fragments from the ATB database, which contains over 890,000 pre-parameterized molecules, using a novel hierarchical matching procedure. Atoms are considered within the context of an extended local environment (buffer region) with the degree of similarity between an atom in the target molecule and that in the proposed match controlled by varying the size of the buffer region. Adjacent matching atoms are combined into progressively larger matched sub-structures. The user then selects the most appropriate match. OFraMP also allows users to manually alter interaction parameters and automates the submission of missing substructures to the ATB in order to generate parameters for atoms in environments not represented in the existing database. The utility of OFraMP is illustrated using the anti-cancer agent paclitaxel and a dendrimer used in organic semiconductor devices. OFraMP applied to paclitaxel (ATB ID 35922).

The impact of the Queensland Government's Tackling Alcohol-Fuelled Violence Policy on live music performances in Fortitude Valley, Brisbane, Australia.

INTRODUCTION: The Queensland Government's Tackling Alcohol-Fuelled Violence (TAFV) Policy was met with concern from live music venue owners who feared decreased patronage and associated revenue. This study investigates the impact of the TAFV Policy on live music venues and performances in Fortitude Valley, an inner-city suburb of Brisbane, Australia recognised as a hub of live music performances. METHODS: Data relating to live music venues and performances in Fortitude Valley for the 2000-2018 financial years were obtained from the Australasian Performing Right Association (APRA AMCOS), who maintains an online data portal allowing artists to enter performance details to collect royalty payments. These data were supplemented with six precinct mapping audits of live music venues operating in the Fortitude Valley Safe Night Precinct between July 2016 and September 2019. RESULTS: APRA AMCOS data show increases in the number of reported live music performances and venues in Fortitude Valley between 2000 and 2019. Precinct mapping audits show minimal changes in the operation of live music venues in Fortitude Valley between 2016 and 2019. DISCUSSION AND CONCLUSIONS: As the first study to independently document the impact of licenced venue trading hour changes on live music, this study shows the number of live performances reported to APRA AMCOS and original live music venues trading in the Fortitude Valley Safe Night Precinct were unchanged by the introduction of the TAFV. The study highlights the value of using performance returns and venue audits to track live music in a contested policy space.