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bioinformatics biotechnology protein structure modeling kiharalab protein structure prediction computational biology biology science protein design drug development kihara lab structural biology computer science purdue university structure biology biophysics protein-protein docking drug virtual screening computational chemistry deep learning protein function annotation ismb drug design protein function prediction lzerd research reports protein bioengineering cryo-em virtual screening gene function prediction gene analysis casp14 nmr alphafold drug molecules deepmind protein engineering research algorithm artificial intelligence ismb2016 iibmp machine learning text mining big data medical informatics genome analysis proteomics ismb2017 gene function moonlighting proteins pharmaceutical industry pharmaceutical metabolite pl-patchsurfer patch-surfer technology pathway ismb2018 casp plos computational biology 3d-sig