In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when a ligand and a target are bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using, for example, scoring functions.
Macromolecular docking is the computational modelling of the quaternary structure of complexes formed by two or more interacting biological macromolecules. Protein–protein complexes are the most commonly attempted targets of such modelling, followed by protein–nucleic acid complexes.
Michael Levitt, is a South African-born biophysicist and a professor of structural biology at Stanford University, a position he has held since 1987. Levitt received the 2013 Nobel Prize in Chemistry, together with Martin Karplus and Arieh Warshel, for "the development of multiscale models for complex chemical systems". In 2018, Levitt was a founding co-editor of the Annual Review of Biomedical Data Science.
Webb Colby Miller is an American bioinformatician who is professor in the Department of Biology and the Department of Computer Science and Engineering at The Pennsylvania State University.
Critical Assessment of PRediction of Interactions (CAPRI) is a community-wide experiment in modelling the molecular structure of protein complexes, otherwise known as protein–protein docking.
In biochemistry, a Janin plot, like a Ramachandran plot, is a way to visualize dihedral angle distributions in protein structures. While a Ramachandran plot relates the two backbone dihedral angles, a Janin plot relates the first side chain dihedral angle χ-1 against χ-2. Because not all amino acids have these dihedral angles, a Janin plot is not applicable to all such acids.
Olga G. Troyanskaya is an American scientist. She is Professor in the Department of Computer Science and the Lewis-Sigler Institute for Integrative Genomics at Princeton University and the Deputy Director for Genomics at the Flatiron Institute's Center for Computational Biology in New York City. She studies protein function and interactions in biological pathways by analyzing genomic data using computational tools.
Cyrus Homi Chothia was an English biochemist who was an emeritus scientist at the Medical Research Council (MRC) Laboratory of Molecular Biology (LMB) at the University of Cambridge and emeritus fellow of Wolfson College, Cambridge.
Ruth Nussinov is an Israeli-American biologist born in Rehovot who works as a professor in the Department of Human Genetics, School of Medicine at Tel Aviv University and is the senior principal scientist and principal investigator at the National Cancer Institute, National Institutes of Health. Nussinov is also the editor in chief of the Current Opinion in Structural Biology and formerly of the journal PLOS Computational Biology.
Burkhard Rost is a scientist leading the Department for Computational Biology & Bioinformatics at the Faculty of Informatics of the Technical University of Munich (TUM). Rost chairs the Study Section Bioinformatics Munich involving the TUM and the Ludwig Maximilian University of Munich (LMU) in Munich. From 2007-2014 Rost was President of the International Society for Computational Biology (ISCB).
Alfonso Valencia is a Spanish biologist, ICREA Professor, current director of the Life Sciences department at Barcelona Supercomputing Center, of Spanish National Bioinformatics Institute (INB-ISCIII), and coordinator of the data pillar of the Spanish Personalised Medicine initiative, IMPaCT. From 2015 to 2018, he was President of the International Society for Computational Biology.
Bonnie Anne Berger is an American mathematician and computer scientist, who works as the Simons professor of mathematics and professor of electrical engineering and computer science at the Massachusetts Institute of Technology. She is the head of the Computation and Biology group at MIT's Computer Science and Artificial Intelligence Laboratory. Her research interests are in algorithms, bioinformatics and computational molecular biology.
Sarah Amalia Teichmann is a German scientist, the former head of cellular genetics at the Wellcome Sanger Institute and a visiting research group leader at the European Bioinformatics Institute (EMBL-EBI). She serves as director of research in the Cavendish Laboratory, Professor at the University of Cambridge and Cambridge Stem Cell Institute, and is a senior research fellow at Churchill College, Cambridge.
ISCB Fellowship is an award granted to scientists that the International Society for Computational Biology (ISCB) judges to have made “outstanding contributions to the fields of computational biology and bioinformatics”. As of 2019, there are 76 Fellows of the ISCB including Michael Ashburner, Alex Bateman, Bonnie Berger, Steven E. Brenner, Janet Kelso, Daphne Koller, Michael Levitt, Sarah Teichmann and Shoshana Wodak. See List of Fellows of the International Society for Computational Biology for a comprehensive listing.
Mona Singh is an American computer scientist and an expert in computational molecular biology and bioinformatics. She is the Wang Family Professor in Computer Science in the Lewis-Sigler Institute for Integrative Genomics and the Department of Computer Science at Princeton University. Since 2021, she has been the Editor-in-Chief of the Journal of Computational Biology.
Hanah Margalit is a Professor in the faculty of medicine at the Hebrew University of Jerusalem. Her research combines bioinformatics, computational biology and systems biology, specifically in the fields of gene regulation in bacteria and eukaryotes.
Christophe Dessimoz is a Swiss National Science Foundation (SNSF) Professor at the University of Lausanne, Associate Professor at University College London and a group leader at the Swiss Institute of Bioinformatics. He was awarded the Overton Prize in 2019 for his contributions to computational biology. Starting in April 2022, he will be joint executive director of the SIB Swiss Institute of Bioinformatics, along with Ron Appel.
Rita Casadio is an Adjunct Professor of Biochemistry/Biophysics in the Department of Pharmacy and Biotechnology at the University of Bologna.
Zhiping Weng is the Li Weibo Professor of biomedical research and chair of the program in integrative biology and bioinformatics at the University of Massachusetts Medical School. She was awarded Fellowship of the International Society for Computational Biology (ISCB) in 2020 for outstanding contributions to computational biology and bioinformatics.
Lukasz Kurgan is a Polish-Canadian bioinformatician. He is the Robert J. Mattauch Endowed Professor of Computer Science at the Virginia Commonwealth University, in Richmond, Virginia, U.S.A. He was a professor at the University of Alberta between 2003 and 2015. Kurgan earned his Ph.D. in computer science from the University of Colorado at Boulder in 2003 and his M.Sc. degree in automation and robotics from the AGH University of Science and Technology in 1999.
