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Going from 2D to 3D: The Importance of Visual Feedback

pdf fileDetering C;

Streamlining Drug Discovery and Development: Leveraging Data Analysis and Modelling for Design

Dr. Carsten Detering, BioSolveIT

Medicinal chemists are under great pressure: they are at the bottleneck of the drug discovery pipeline. They need to churn out small molecular entities when biologics is creating increasingly more possibilities for NME design. Their workforce is more and more decreased due to mergers, lay-offs and off-shoring.
They therefore need all the support they can get. This is where software can fill a gap. Software that is easy to use, visually appealing and which covers a larger protion of the drug discovery pipeline by letting the medicinal chemist keep an eye on the important parameters: affinity, torsions, LLE, logP, hERG and other important ADME/T properties. At the same time it is easy to collaborate with other medicinal or computational chemists.
We will showcase the usefulness of such software on several relevant examples and elucidate the science behind it.

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