11 Applicability Domain: Towards a More Formal …
231
26. Aniceto N et al (2016) A novel applicability domain technique for mapping predictive reliability
across the chemical space of a QSAR: reliability-density neighbourhood. J Cheminformatics
8:69
27. Mussa HY et al (2015) The Parzen Window method: in terms of two vectors and one matrix.
Pattern Recogn Lett 63:30–35
28. Philip N et al (2013) Assessing confidence in predictions made by knowledge-based systems.
Toxicol Res 4(2):70–79
29. Norinder U et al (2016) Conformal prediction to define applicability domain—a case study on
predicting ER and AR binding. SAR QSAR Environ Res 27(4):303–316
30. Forreryd A et al (2018) Predicting skin sensitizers with confidence—Using conformal prediction to determine applicability domain of GARD. Toxicol In Vitro 48:179–187
31. Wikipedia. https://en.wikipedia.org/wiki/TARDIS
Thierry Hanser is leading the Molecular Informatics Group at Lhasa Limited. Thierry obtained a
Ph.D. in Chemo-informatics (Université de Strasbourg, France, 1992) and joined Professor Elias
James Corey’s group at Harvard University (1995) for a postdoctoral position followed by a second postdoctoral period with Professor Peter Johnson at the University of Leeds (1996). In 2004,
Thierry started his own company, Ixelis, where he developed innovative solutions for chemical
information management. Thierry joined Lhasa Limited in 2006 where he initially led the design
and development of Lhasa Limited’s Cheminformatics platform. His current research activity
includes bridging cheminformatics and artificial intelligence/machine learning in order to design
new knowledge discovery and modelling methodologies in predictive pharmacology/toxicology.
Chris Barber is the Chief Executive Officer at Lhasa Limited. He graduated with a BSc in Chemistry (Southampton, United Kingdom, 1988) and a Ph.D. in Organic Chemistry (Southampton,
United Kingdom, 1991). He joined Lhasa Limited as the Director of Science in October 2011 and
was appointed to the position of CEO in June 2017. Whilst Director of Science, he provided the
strategic leadership and direction for Lhasa’s scientific output. Chris joined Lhasa Limited from
Pfizer, where he worked as a medicinal chemist for 20 years, eventually leading teams across a
range of endpoints from early lead discovery through to delivering candidates for development.
Sébastien Guesné is a Senior Scientist at Lhasa Limited. He graduated with a Ph.D. in Organic
and Synthetic Chemistry from the University of Exeter, United Kingdom, in 2005. Sébastien
applied his laboratory and chemistry skills over eight years on medicinal chemistry projects in
research assistant positions. He joined Lhasa Limited in 2013 as a Scientist where his early role
was to derive knowledge from data as SAR for toxicological endpoints such as skin sensitisation,
mutagenicity and hepatotoxicity. In 2016, he took over as project leader the long-running collaborative project between Lhasa and the National Institute of Health Sciences (NIHS) of Japan. In
April 2018, Sébastien transitioned to a Research Chemo-informatician role in the Molecular Informatics Group. In this role, he is responsible for the design and implementation of cheminformatics’ solutions, such as the use of the conformal prediction algorithm in a more formal framework
of applicability domain, intended to support the development of new and existing knowledge discovery and QSAR modelling methodologies.
Jean François Marchaland is a Research Software Developer in the Molecular Informatics
Group at Lhasa Limited. He graduated with a Ph.D. in Chemo-informatics from the Université
de Strasbourg, France, in 1996. He joined Lhasa Limited in August 2015. His role involves the
development of a new dataset registry which will be used in several of the research projects. His
route to Lhasa Limited has been varied, beginning in academia working for Professor Peter Johnson at the University of Leeds in several cheminformatics postdoctoral positions before moving to
231
26. Aniceto N et al (2016) A novel applicability domain technique for mapping predictive reliability
across the chemical space of a QSAR: reliability-density neighbourhood. J Cheminformatics
8:69
27. Mussa HY et al (2015) The Parzen Window method: in terms of two vectors and one matrix.
Pattern Recogn Lett 63:30–35
28. Philip N et al (2013) Assessing confidence in predictions made by knowledge-based systems.
Toxicol Res 4(2):70–79
29. Norinder U et al (2016) Conformal prediction to define applicability domain—a case study on
predicting ER and AR binding. SAR QSAR Environ Res 27(4):303–316
30. Forreryd A et al (2018) Predicting skin sensitizers with confidence—Using conformal prediction to determine applicability domain of GARD. Toxicol In Vitro 48:179–187
31. Wikipedia. https://en.wikipedia.org/wiki/TARDIS
Thierry Hanser is leading the Molecular Informatics Group at Lhasa Limited. Thierry obtained a
Ph.D. in Chemo-informatics (Université de Strasbourg, France, 1992) and joined Professor Elias
James Corey’s group at Harvard University (1995) for a postdoctoral position followed by a second postdoctoral period with Professor Peter Johnson at the University of Leeds (1996). In 2004,
Thierry started his own company, Ixelis, where he developed innovative solutions for chemical
information management. Thierry joined Lhasa Limited in 2006 where he initially led the design
and development of Lhasa Limited’s Cheminformatics platform. His current research activity
includes bridging cheminformatics and artificial intelligence/machine learning in order to design
new knowledge discovery and modelling methodologies in predictive pharmacology/toxicology.
Chris Barber is the Chief Executive Officer at Lhasa Limited. He graduated with a BSc in Chemistry (Southampton, United Kingdom, 1988) and a Ph.D. in Organic Chemistry (Southampton,
United Kingdom, 1991). He joined Lhasa Limited as the Director of Science in October 2011 and
was appointed to the position of CEO in June 2017. Whilst Director of Science, he provided the
strategic leadership and direction for Lhasa’s scientific output. Chris joined Lhasa Limited from
Pfizer, where he worked as a medicinal chemist for 20 years, eventually leading teams across a
range of endpoints from early lead discovery through to delivering candidates for development.
Sébastien Guesné is a Senior Scientist at Lhasa Limited. He graduated with a Ph.D. in Organic
and Synthetic Chemistry from the University of Exeter, United Kingdom, in 2005. Sébastien
applied his laboratory and chemistry skills over eight years on medicinal chemistry projects in
research assistant positions. He joined Lhasa Limited in 2013 as a Scientist where his early role
was to derive knowledge from data as SAR for toxicological endpoints such as skin sensitisation,
mutagenicity and hepatotoxicity. In 2016, he took over as project leader the long-running collaborative project between Lhasa and the National Institute of Health Sciences (NIHS) of Japan. In
April 2018, Sébastien transitioned to a Research Chemo-informatician role in the Molecular Informatics Group. In this role, he is responsible for the design and implementation of cheminformatics’ solutions, such as the use of the conformal prediction algorithm in a more formal framework
of applicability domain, intended to support the development of new and existing knowledge discovery and QSAR modelling methodologies.
Jean François Marchaland is a Research Software Developer in the Molecular Informatics
Group at Lhasa Limited. He graduated with a Ph.D. in Chemo-informatics from the Université
de Strasbourg, France, in 1996. He joined Lhasa Limited in August 2015. His role involves the
development of a new dataset registry which will be used in several of the research projects. His
route to Lhasa Limited has been varied, beginning in academia working for Professor Peter Johnson at the University of Leeds in several cheminformatics postdoctoral positions before moving to