Investigating better biotransformations

Research in the International Journal of Bioinformatics Research and Applications has investigated the chemistry and behavior of a useful natural product made by the Madagascar periwinkle (Catharanthus roseus Bunge). The ...

Using 'counterfactuals' to verify predictions of drug safety

Scientists rely increasingly on models trained with machine learning to provide solutions to complex problems. But how do we know the solutions are trustworthy when the complex algorithms the models use are not easily interrogated ...

Molecular simulations show how drugs block key receptors

Many pharmaceuticals work by targeting what are known as 'G-protein-coupled receptors.' In a new study, scientists from Uppsala University describe how they have been able to predict how special molecules that can be used ...

New cyclization reactions for synthesizing macrocyclic drug leads

Scientists at EPFL have developed a new method to synthesize and screen thousands of macrocyclic compounds, a family of chemicals that are of great interest in the pharmaceutical industry. The study is published in Science ...

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