R-CCS Cafe 第211回 第2部

I have been involved in drug discovery at pharma over 30 years as an in silico researcher and moved to RIKEN three years ago. Now I am doing the research on developing methods for drug discovery using artificial intelligence (AI), simulation and chemoinformatics technologies. The research includes de novo molecular design using recursive neural networks and Monte Calro tree search, a development of novel antibody design method and its automation using AI, a creation of AI force field using fragment molecular orbital calculation and deep neural networks, an estimation of small molecule binding sites of proteins using 3D convolutional neural networks, tablet modeling and simulation of dissolution using cellular automata, and so on. In R-CCS Café, I will talk about the application of simulation and AI in an estimation of ligand affinity using information of hydration and interactions because of a time-limitation.