Directly from Chemical Structure to Human ADME/PK of Drug Candidates and Chemicals

ADME/PK-properties have a pivotal role in drug discovery & development. In order to select the right compound for development and the right doses for clinical studies. Reliable predictions of ADME/PK-parameters are also needed for safe & successful human studies, and for risk assessment of other types of chemicals. PROSILICO delivers validated high quality estimates of a complete range of human ADME/PK-parameters directly from chemical structure. The PROSILICO methodology ( is based on a unique database, multivariate data analysis and machine learning. This provides a cost-effective and accuracy-enhancing alternative to animal and in-vitro lab methods.

*) Dr Sven Hellberg is computational chemist and ex-manager in Pharmaceutical R&D at AstraZeneca. Sven is highly experienced with 30+ years in QSAR, compound design and drug discovery. His skills and experiences include molecular modeling, pharmacophores, docking, structure-based design, fragment evolution, hit finding, lead identification, lead optimization, project leadership, project leader (including Lean Sigma), chemometrics, experimental design, machine learning, pattern recognition, coaching and team building. Sven has a strong personal track record of delivery, and his foremost personal strengths are creativity, analytical and strategic thinking. He has been leader of the science forums for medicinal chemistry and compound design, and has excellent scientific track record with 42 scientific journal publications (high scientific impact as measured by citation indices; > 3500 citations), 18 conference publications and 86 patent publications.

**) Assoc. Prof. Urban Fagerholm founded PROSILICO in July 2014. He is an ex-AstraZeneca pharmacokineticist, PhD and associate professor in biopharmaceutics/pharmacokinetics. Urban has a wide preclinical and clinical experience from more than 20 years in the pharmaceutical industry (AstraZeneca 1997-2013) and academia (Uppsala University), and has focused on prediction methodology, physiological models, mechanisms, analyses and strategies in the ADME/PK-field. In 2009, he was nominated International Educator of the Year and named member of Top 100 Professionals of the Year. He has published 36 scientific papers and book chapters  and a popular science book ( During the years as preclinical and clinical pharmacokineticist at AstraZeneca he represented the ADME/PK-function in cross-functional project teams with overall responsibility for design, analyses and delivery of ADME/PK- and TK-studies, and ADME/PK-input to regulatory summary documents and at meetings with authorities. He played a key role in global and local teams responsible for predictive science (BBB/CNS, ADME/PK, PK/PD & in-silico ADME/PK). He also evaluated, improved and developed several ADME/PK prediction methods and platforms (PCS and PK-MATRIX), and initiated and lead a global postdoc project. Urban is a reviewer of research manuscripts for Drug Metabolism and Disposition, Nature Biotech, Journal of Pharmacy and Pharmacology, European Journal of Pharmaceutical Sciences, Journal of Pharmaceutical Sciences, Molecular Pharmaceutics, Toxicology in Vitro, Expert Opinion on Drug Metabolism, Toxicology and Pharmaceutical Research, Current Drug Metabolism and Xenobiotica.