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Medchem & Toxicology 2018
Page 44
Journal of Organic & Inorganic Chemistry
ISSN: 2472-1123
A n n u a l C o n g r e s s o n
Medicinal Chemistry,
Pharmacology and toxicology
J u l y 3 0 - 3 1 , 2 0 1 8
Am s t e r d a m , N e t h e r l a n d s
In a continuously evolving landscape of in silico chemical intelligence and
machine learning, computer assisted synthetic planning has come to the
forefront of discussion in the cheminformatics space. Herein, we describe
an experiment in which Chematica, retrosynthetic design software, was used
to plan synthetic pathways of eight structurally diverse bioactive and natural
products. In each instance, the computer-planned routeswere not only executed
successfully in the laboratory, but also offered significant improvements over
previous routes, circumvented patented routes and/or produced targets not
synthesized previously. Chematica’s unique approach to build their expert
database of known reactions by hand coding each transformation has allowed
this tool to become a bench chemist’s ally by learning chemistry much like
a chemist would themselves, and suggesting diverse pathways towards their
targets, thus generating ideas and providing cost effective routes based on
each user’s unique needs. As a product of over 15 years of research, this
unique tool is poised to not only get better with time, but also revolutionize the
way chemists approach designing pathways to their complex targets.
Biography
Lindsey Hess Rickershauser is currently a Technical Application
Scientist in the Cheminformatics Technologies division
of MilliporeSigma, a business of Merck KGaA, Darmstadt,
Germany.ShegotherPhD inOrganicChemistry in2010,working
under Professor Gary Posner at Johns Hopkins University.
During her PhD work, her concentrations were on synthesizing
analogs of vitamin D and artemisinin dimers for biological
activity, and synthetic methodologies of enantioselective
sigmatropic rearrangements. From then, she had a short
venture at Chemical Abstracts Services in the cheminformatics
space, after which, she joined Cerilliant Corporation (then a
subsidiary of Sigma-Aldrich) as a Senior Scientist specializing
in certified reference materials in the clinical, diagnostic &
forensic industries. During her six-year tenure as a Senior
Scientist, she specialized in stable label isotope incorporation
to both pharmaceutical and illicit drugs and their metabolites
(concentrating on D and 13C incorporation). Later, she joined the
Cheminformatics Technologies division where she has been
actively part of launching the retrosynthetic design software
acquired in 2017.
Retrosynthetic software for practicing chemists: novel and
efficient in silico pathway design validated at the bench
Lindsey Rickershauser and Sarah L Trice
MilliporeSigma, Darmstadt, Germany
Lindsey Rickershauser et al., J Org Inorg Chem 2018, Volume 4
DOI: 10.21767/2472-1123-C3-008