Commercial chemical libraries have witnessed remarkable growth in recent years, resulting in an unprecedented increase in size and diversity. With advancements in high-throughput synthesis and
Ligand-based virtual screening is essential in modern drug discovery workflows and PharmScreen® has been shown to find novel molecules through its unique 3D representation of
An exponential growth of the accessible chemical space In the last years, there has been an exponential growth in commercial chemical libraries from millions to
By Enric Gibert On May 30th 2022, the Top500 High-Performance Computing (HPC) list revealed the first exa-scale HPC system ever constructed: the Frontier system at
By Enric Gibert In one of my trips to Boston, I found a very good introduction to neural networks and deep learning. The book, whose
By Giorgia Zaetta There are more than six hundred and seventy-five duodecillion possible chemical structures, but only a part of them, approximately 1060, are potential
By Ricardo Garcia The intersection of quantum computation and chemistry Many problems in chemistry have to do with quantum nature of electrons. Many of the
Sometimes, the solution space in search and optimization problems cannot be expressed as a tree / graph of options (see previous AI post) or it
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