Software Dreams Up New Molecules in Quest for Wonder Drugs

What do you get if you cross aspirin with ibuprofen? Harvard chemistry professor Alán Aspuru-Guzik isn’t sure, but he’s trained software that could give him an answer by suggesting a molecular structure that combines properties of both drugs. The AI program could help the search for new drug compounds. Pharmaceutical research tends to rely on software that exhaustively crawls through giant pools of candidate molecules using rules written by chemists, and simulations that try to identify or predict useful structures. The former relies on humans thinking of everything, while the latter is limited by the accuracy of simulations and the computing power required. Aspuru-Guzik’s system can dream up structures more independently of humans and without lengthy simulations. It leverages its own experience, built up by training machine-learning algorithms with data…


Link to Full Article: Software Dreams Up New Molecules in Quest for Wonder Drugs

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