1. Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, Mail TPC-28, La Jolla, California 92037, Department of Drug Discovery and Development (D3), Istituto Italiano di Tecnologia, via Morego n. 30, Genova, 16163, Italy, and Molsoft, LLC, 3366 North Torrey Pines Court, Suite 300, La Jolla, California 92037