A new computational method that searches an enormous database of protein structures could allow researchers to predict a drug’s potential side effects without breaking out a single test tube ...

Calculating the value of drugs is challenging and often subjective due to lack of consensus on what to measure, what makes a drug “novel,” and how to balance benefits and harms. Every analyst has ...

Calculating the binding free energy of a drug candidate provides an indicator of a drug's potential effectiveness. But it's a difficult quantity to nail down. Methods for computing binding free energy ...