Rajarshi Guha is currently a Director in Data & Computational Sciences at Vertex Pharmaceuticals. The group's remit is broad, covering method development for small molecule informatics, genomics and image analytics. With over 15 years of experience in handling, analyzing, and visualizing chemical information, he has developed novel algorithms for the analysis and visualization of chemical data types, large scale infrastructure projects (Trans-NIH RNAi screening facility, Pharos, BARD), and worked on small-molecule screening programs for rare cancers and infectious diseases. His research interests focus on techniques to link chemical structure information to molecular, bibliographic, genomic, and clinical covariates to explain the effects of small molecules in the context of larger biological systems. He is also active in the Open Source cheminformatics community as well as the ACS Division of Chemical Information. As part of his community contributions, he sits on the scientific advisory board of Synthia and is a Director of CCDC, Inc. His work has led to over 140 peer-reviewed publications and more than 30 invited lectures over the last decade. Prior to joining Vertex, he held positions at NCATS NIH and the School of Informatics at Indiana University, Bloomington.
About the Editors
Barbara Zdrazil is currently employed as ChEMBL Coordinator at the European Bioinformatics Institute (EMBL-EBI) in Hinxton, Cambridge, UK. Prior to this role, Barbara was a Group Leader at the Department of Pharmaceutical Sciences, University of Vienna, Austria, and worked as a Safety Data Scientist for EMBL-EBI.
She received her PhD in Pharmaceutical Chemistry from the University of Vienna in 2006 and performed her postdoctoral studies at the University of Düsseldorf, Germany. Barbara contributed to many EU-funded projects (eTOX, OpenPHACTS, EU-ToxRisk) and was leading a nationally funded FWF project focusing on hepatic SLC transporters from 2017-2021. In 2019, Barbara accomplished her Venia Docendi in Pharmacoinformatics at the University of Vienna.
Barbara's research interests include large-scale data analyses including time trend analyses, data-driven molecular design approaches, and computational toxicology approaches.
Nina Jeliazkova received a M.Sc. in Computer Science from the Institute for Fine Mechanics and Optics, St. Petersburg, Russia in 1991, followed by a PhD in Computer Science (thesis "Novel computer methods for molecular modelling") in 2001 in Sofia, Bulgaria, and a PostDoc at the Central Product Safety department, Procter & Gamble, Brussels, Belgium (2002 - 2003) Her professional career started as a software developer first at the oil refinery Neftochim at Burgas, Bulgaria (1991 - 1995), then at the Laboratory for Mathematical Chemistry, Burgas, Bulgaria (1996 - 2001). She joined the Bulgarian Academy of Sciences at 1996 as a researcher and network engineer at the Network Operating Centre of the Bulgarian National Research and Education Network. She is founder and co-owner of Ideaconsult Ltd and is technical manager of the company since 2009. She participated in a number of R&D projects in Belgium and Bulgaria, authored and co-authored about 40 scientific papers in Bulgarian and international textbooks, as well as several book chapters. Nina received the Blue Obelisk Award in 2010 for achievements in promoting Open Data, Open Source and Open Standards.
Karina Martinez-Mayorga currently leads the Computational Chemical Biology Group (QUIBIC) at the National Autonomous University of Mexico (UNAM) and continuously teaches in grad and undergrad courses. Research at QUIBIC concerns data mining and small-molecule screening programs of pharmaceutical, agrochemical, or flavor agents. Over the span of 10+ years, her work has been funded by academic and public institutions as well as flavor, agrochemical, and pharmaceutical companies. She advocates for the diversification of the chemical information community linking disciplines such as Chemistry, Biology, Pharmacology, Toxicology and Food Chemistry. She is actively involved in organizing and participating in scientific meetings in chemical information topics. She participates on the advisory board of SNAS and F1000Research and has reviewed projects from Mexico, Argentina, USA, Czech Republic, and the UK. Her work has been published in around 80 peer-reviewed papers and has contributed with 100+ lectures. Before joining UNAM, she got her Ph.D. in the same University, spent 2.5 years as postdoctoral fellow at the University of Arizona and held a position as Principal Investigator at the Torrey Pines Institute for Molecular Studies (TPIMS: now with the Florida International University). In 2021, she enjoyed a sabbatical year at TPIMS. She has spent research visits at CIB-CSIQ (Madrid, Spain), University of Arizona, Icahn School of Medicine (NY) and Mayo Clinic (Scottsdale, AZ), currently she is a visiting professor at the Institute of Research in Applied Mathematics and Systems (IIMAS-UNAM).
Eva Nittinger is currently associate principal scientist in computational chemistry in Respiratory and Immunology, AstraZeneca R&D, Sweden. She received her PhD in Informatics from the University of Hamburg in 2018. During her PhD in the algorithmic molecular design group of Prof. Rarey at the University of Hamburg she focused on the integration of water molecules into protein ligand complexes and their contribution to binding affinity. After a PostDoc in Prof. Rarey's goup working on the de.NBI project for integrating webservices for structure-based research in protein- and biochemistry, she joined AstraZeneca as a computational chemist in 2019. Eva's research interest is combining software development and explore its application in drug development projects driving rational design processes. Using machine learning and AI she aims to find new solutions for challenging targets.
Christoph Steinbeck*, 2009–2016
David J. Wild*, 2009–2016
Egon Willighagen, 2017–2021