QSAR 2021 Awards

Giovanna Lavado, PhD, Istituto di Ricerche Farmacologiche Mario Negri

Dr. Giovanna Lavado is a post-doctoral researcher in the Laboratory of Environmental Chemistry and Toxicology at Istituto di Ricerche Farmacologiche Mario Negri IRCCS (Milan, Italy) under Dr. Emilio Benfenati’s supervision. Her current research focuses on computational toxicology and particularly the development of computational methods for data analysis and predictive modelling.

Before joining Mario Negri Institute, Dr. Lavado earned her PhD in computer science and completed a post-doctoral fellowship at Università degli Studi di Milano (Milan, Italy). Her thesis was, “Descriptional Complexity and Parikh Equivalence.” She has previously completed research in the area of the theory of formal languages and automata with particular interest on descriptional complexity.

Alessandro Sangion, PhD, University of Toronto Scarborough and ARC 
Arnot Research and Consulting

Dr. Alessandro Sangion received a PhD in chemistry and environmental sciences from the University of Insubria (Como-Varese, Italy) under the supervision of Dr. Ester Papa and Dr. Paola Gramatica. Dr. Sangion focused on the development and validation of QSAR models to predict toxicological and ecotoxicological endpoints and biotransformation half-lives in humans. Specifically, he screened ≈20,000 organic chemicals for biomagnification potential in humans using a combination of physiologically-based pharmacokinetic and QSAR models. 

Dr. Sangion completed a MITACS Elevated post-doctoral fellowship at the University of Toronto Scarborough (Canada), collaborating with Dr. Frank Wania (University of Toronto Scarborough) and Dr. Jon Arnot (ARC Arnot Research and Consulting Inc.). He is currently working at ARC in the development of the Exposure And Safety Estimation (EAS-E) Suite platform to bridge the gap between evolving scientific research and regulatory assessment challenges. EAS-E Suite is comprised of databases, QSARs, and tools to aid chemical assessment decision-making. Using only chemical structure as an input parameter, EAS-E Suite provides a range of chemical hazard and risk indicators for holistic human and ecological assessments. 

Gianluca Selvestrel, PhD, Istituto di Ricerche Farmacologiche Mario Negri

Dr. Gianluca Selvestrel is a researcher with a Master degree in “Pharmaceutical Chemistry and Technology” and a post-graduate 2nd level Master Degree in “Cosmetic Science and Technology” and is attending now, under the supervision of Dr. Emilio Benfenati, the post-graduate school “Advanced school in computational chemistry addressing benefits and risks in life sciences through computational methods” at Mario Negri Institute for Pharmacological Research – IRCCS (Milan, Italy).

Dr. Selvestrel deals with the development of QSAR models and read-across approaches to predict physico-chemical, toxicological and ecotoxicological endpoints. He is a cosmetologist careful of the safety assessment dynamics and his current research, within the European LIFE VERMEER project, aims to improve and facilitate the risk assessment process of cosmetics using in silico methods, introducing novel perspectives and future-oriented solutions into the cosmetics sector, proceeding in the direction of a real case application.

Johanna Nyffeler, PhD, U.S. Environmental Protection Agency

Dr. Johanna Nyffeler is a postdoctoral grantee at the Center of Computational Toxicology & Exposure at the U.S. EPA. She joined the center in September 2017 and is focused on pipelining and analyzing data from the imaging-based high-throughput phenotypic profiling (HTPP) assay. She then uses these data to derive in vitro potency estimates that can be compared to in vivo data or to derive putative mode-of-actions. Recently, she has been awarded the Society of Toxicology Best Postdoctoral Publication Award and the Lush Prize for Young Researcher for her efforts on new approach methodologies. 

Johanna Nyffeler studied in Switzerland and obtained a BSc in Biochemistry from the University of Fribourg and a MSc in Genetics from the University of Zurich. She then pursued her PhD at the University in Konstanz, Germany. Her work was focused on developing in vitro high-content imaging assays for developmental neurotoxicology, in particular developing a migration assay for human neural crest cells.

Dr. Kamel Mansouri, U.S. National Institute of Environmental Health Sciences

Dr. Kamel Mansouri is leading the computational chemistry efforts at the NTP Interagency Center for the Evaluation of Alternative Toxicological Methods (NICEATM) within the U. S. National Institute of Environmental Health Sciences (NIEHS). He is working on several projects involving QSAR modelling, cheminformatics, and computational toxicology. Dr Mansouri is known for his international collaborations and leading consortiums of renowned scientists in the field of QSARs and computational toxicology. In 2017, he won the Lush Prize for developing in silico alternatives to animal testing for endocrine disruptors screening.

Grace Patlewicz PhD, U.S. Environmental Protection Agency 

Grace Patlewicz is a Research Chemist at the U.S. EPA’s Center for Computational Toxicology and Exposure (CCTE), Office of Research and Development. She started her career at Unilever UK before moving to the European Commission Joint Research Centre in Italy and then to DuPont in the US. Her research has focused on the development and application of QSARs, TTC and read-across for regulatory purposes. A chemist and toxicologist by training, she has authored over 135 journal articles and book chapters, chaired a number of industry groups, and contributed to the development of technical guidance for QSARs, chemical categories, and adverse outcome pathways both under REACH and under various OECD work programmes. She has also contributed to the development of several software tools including Toxtree, Toxmatch, TIMES and most recently GenRA.  

Ovanes Mekenyan, PhD, D., Sci. Laboratory of Mathematical Chemistry (LMC), University 'Prof As. Zlatarov‘, Burgas, Bulgaria

Affiliation: Ovanes Mekenyan is a professor in the Department of Physical Chemistry at the Bourgas "Prof As. Zlatarov" University (Bulgaria) and Head of the Laboratory of Mathematical Chemistry (LMC), since 1989. 

Main scientific activity and vision: The QSAR models for fate and toxicity of chemicals should be transparent providing mechanistic justification of obtained predictions.

Principle scientific achievements:  Implementation of the following vectors in QSARs:

• Reactivity - accounting for 3D flexibility of chemicals;
• Metabolism of chemicals and its kinetics.

Application of achievements:  

• Simulating Toxicodynamics and Toxicokinetics on a single modeling platform;
• Estimating the amount metabolites and their properties;
• Evaluating consistency between read-across analogues using metabolic similarity; 
• Modifying the traditional QSARs relating the potency with the amount of formed protein/DNA adducts;
• Distinguishing in vitro and in vivo effects accounting for different enzyme expression and metabolism.

Software products:

• OASIS software (CATALOGIC and TIMES platforms)
• MetaPath, MSS composer
• OECD QSAR Toolbox

Main administrative achievement: Building of the LMC team – an ongoing process last four decades.