Chemical risk assessments follow a long-standing paradigm that integrates hazard, dose–
response, and exposure information to facilitate quantitative risk characterization. Targeted …

The discovery of novel structural classes of antibiotics is urgently needed to address the
ongoing antibiotic resistance crisis,,,,,,,–. Deep learning approaches have aided in exploring …

Computational approaches such as genome and metabolome mining are becoming
essential to natural products (NPs) research. Consequently, a need exists for an automated …

Plants produce a great number of phytochemicals serving a variety of different functions.
Recently, the chemodiversity of these compounds (ie, the diversity of compounds produced …

ChemMine Tools is an online service for small molecule data analysis. It provides a web
interface to a set of cheminformatics and data mining tools that are useful for various …

This paper is the second in a series of three which aims to provide a basis for Population-
Based Structural Health Monitoring (PBSHM); a new technology which will allow transfer of …

Motivation Root mean square deviation (RMSD) is one of the most useful and
straightforward features for structural comparison between different conformations of the …

Ongoing advances in force field and computer hardware development enable the use of
molecular dynamics (MD) to simulate increasingly complex systems with the ultimate goal of …

Research on the ecological and evolutionary roles of phytochemicals has recently
progressed from studying single compounds to examining chemical diversity itself. A key …

Advances in artificial intelligence (AI) could potentially reduce the complexities and costs in
drug discovery. Using a resource-based view, we conceptualize an AI innovation capability …