Researchers are left with the challenge of predicting how strongly a potential drug molecule will bind to its target, so ...

Precise calculations of binding free energy are pivotal in reducing the high costs and inefficiencies of drug discovery. A recent study presents PairMap, an innovative computational tool that ...

Hitting targets embedded within the cell membrane has long been difficult for drug developers due to the membrane's challenging biochemical properties. Now, chemists have demonstrated new ...

You’ve discovered some interesting biology and have a set of required parameters, thousands of data points, a budget and a deadline. How can you harness the power of computational chemistry to reach ...

A researcher has proposed a more targeted approach to AI drug discovery, which includes a rigorous evaluation protocol.

Discover how Optibrium is transforming early-stage drug discovery through AI-powered software, generative chemistry, and 3D modelling. In this interview, Matt Segall, CEO at Optibrium, shares insights ...

A new cancer drug candidate developed by Lawrence Livermore National Lab, BridgeBio Oncology Therapeutics and the Frederick National Laboratory for Cancer Research ...

Drug discovery is a costly and time-intensive process, with binding free energy calculations between the potential drug molecule and the target being crucial for reducing drug discovery costs, ...

A new cancer drug candidate developed by Lawrence Livermore National Laboratory (LLNL), BBOT (BridgeBio Oncology Therapeutics) and the Frederick National Laboratory for Cancer Research (FNLCR) has ...