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Article

Faster, More Confident Structure Verification in Small Molecule R&D

Discover how automated structure verification can accelerate workflows in pharmaceutical R&D without compromising accuracy—and even add a layer of confidence by eliminating human bias.
Article

The Implementation and Impact of Chemical High-Throughput Experimentation at AstraZeneca

High-throughput experimentation (HTE) has transformed pharmaceutical discovery by enabling parallel chemical reaction optimization, especially for complex catalytic processes. AstraZeneca’s 20-year HTE journey has fostered a global specialist community, enhancing efficiency and sustainability. This review explores case studies, current technology, data science integration, workflows, and future advancements in HTE.
Article

How to navigate the challenges of ML and AI in pharmaceutical R&D

Navigating the integration of ML and AI in pharmaceutical R&D involves overcoming data management, quality, and expertise challenges to unlock their full potential in drug discovery.
Article

In Silico Modeling Enables Greener Analytical and Preparative Chromatographic Methods

This study provides a framework that separation scientists can apply to green chromatographic separations using in silico modeling. LC Simulator was used by the authors to perform in silico modeling.
Article

Machine Learning Shows Promise for Advancements in Lab Data Analysis

ACD/Labs discusses machine learning in their software with Tanya Samazan of Instrument Business Outlook. Read about ML-based experiment design and ML-based array planning for high throughput experimentation (HTE); and ML in spectral, chromatographic, and property prediction software.
Article

Predictions of Chromatography Methods by Chemical Structure Similarity to Accelerate High-Throughput Medicinal Chemistry

Scientists at Merck published an article about using ChromGenius to predict retention times of new compounds. Abstract We introduce a…
Article

An Assessment of the Ocular Toxicity of Two Major Sources of Environmental Exposure

This article discusses, in part, how ADME and Tox Suite were used to apply in silico methods to detect the ocular irritation response to air contaminants.
Article

HSQC Spectra Simulation and Matching for Molecular Identification

In the pursuit of improved compound identification and database search tasks, this study explores heteronuclear single quantum coherence (HSQC) spectra…