October 2022 newsletter

Case study: Identifying novel inhibitors against tuberculosis: Using the active site to generate new designs for InhA reductase inhibitors

Using structure-based virtual screening to identify novel InhA reductase inhibitors for TB therapies and how docking scoring is used to grow fragments to identify new areas of chemistry.

Case study: Using molecular dynamics to produce an ensemble of protein conformations for more biologically-relevant docking experiments

We validate the approach of using molecular dynamics to produce an ensemble of protein conformations to be used with ensemble docking in Flare™.

Leveraging protein DNA/RNA interactions in drug discovery

The field of protein DNA/RNA interactions is an expanding but challenging area of therapeutic research. Learn how to leverage the best possible outcome for your project.

Flexible software and consulting solutions for academics

We are proud to support Masters and PhD students, academic researchers and lecturers, by providing flexible licensing options for molecular modeling software and tailored consulting.

Published papers

• Data-driven Generation of Perturbation Networks for Relative Binding Free Energy Calculations, Digital Discovery 2022, DOI 10.1039/D2DD00083K
• Combined In Silico and In Vitro Evidence Supporting an Aurora A Kinase Inhibitory Role of the Anti-Viral Drug Rilpivirine and an Anti-Proliferative Influence on Cancer Cells, Pharmaceuticals 2022, 15(10), 1186
• Scaling structure-based drug design with machine learning, C&EN

Upcoming events

• 8 November : UK-QSAR Autumn Meeting, UK
• 17 November : Streamlining CADD and Med Chem Communications, Online
• 23 November : SCI-RSC Workshop on Computational Tools for Drug Discovery, UK
• 25 November : MGMS Young Modellers' Forum, UK

We're hiring

Open positions include: Principal/Senior Scientist • Product Manager • Senior Computational Chemistry Developer • Business Development Manager, North America • Sales Development Managers • Academic Program Manager • Content Marketing Manager.

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