The emergent capabilities of large language models (LLMs) have prompted interest in using them as surrogates for human subjects in opinion surveys. However, prior evaluations of LLM-based opinion simulation have relied heavily on costly, domain-specific survey data, and mixed empirical results leave their reliability in question. To enable cost-effective, early-stage evaluation, we introduce a quality control assessment designed to test the viability of LLM-simulated opinions on Likert-scale tasks without requiring large-scale human data for validation. This assessment comprises two key tests: logical consistency and alignment with stakeholder expectations, offering a low-cost, domain-adaptable validation tool. We apply our quality control assessment to an opinion simulation task relevant to AI-assisted content moderation and fact-checking workflows---a socially impactful use case---and evaluate nine LLMs using a baseline prompt engineering method (backstory prompting), as well as fine-tuning and in-context learning variants. None of the models or methods pass the full assessment, revealing several failure modes. We conclude with a discussion of the risk management implications and release TopicMisinfo, a benchmark dataset with paired human and LLM annotations simulated by various models and approaches, to support future research.

Molecular docking is a computational technique which predicts the binding energy and the preferred binding mode of a ligand to a protein target. Virtual screening is a tool which uses docking to investigate large chemical libraries to identify ligands that bind favorably to a protein target. We have developed a novel scoring based distributed protein docking application to improve enrichment in virtual screening. The application addresses the issue of time and cost of screening in contrast to conventional systematic parallel virtual screening methods in two ways. Firstly, it automates the process of creating and launching multiple independent dockings on a high performance computing cluster. Secondly, it uses a Nȧi̇ve Bayes scoring function to calculate binding energy of un-docked ligands to identify and preferentially dock (Autodock predicted) better binders. The application was tested on four proteins using a library of 10,573 ligands. In all the experiments, (i). 200 of the 1,000 best binders are identified after docking only ~14 percent of the chemical library, (ii). 9 or 10 best-binders are identified after docking only ~19 percent of the chemical library, and (iii). no significant enrichment is observed after docking ~70 percent of the chemical library. The results show significant increase in enrichment of potential drug leads in early rounds of virtual screening.