1. Department of BioHealth Informatics, Indiana University–Purdue University Indianapolis, Indianapolis, Indiana 46202, United States
2. Department of Chemistry and Biochemistry, The University of Oklahoma, Norman, Oklahoma 73019-5251, United States
3. Department of Chemistry, Michigan State University, East Lansing, Michigan 48824-1332, United States
4. Center for Computational Biology and Bioinformatics, Indiana University School of Medicine, Indianapolis, Indiana 46202, United States