Jul 2001 - Sep 2010
CLIENT: Vichem Chemie Research Ltd.
The system also supported the collaborations with the following companies/institutes:
Max Planck Institute of Biochemistry
Proteros biostructures GmbH
King's College London
Medizinische Universität Innsbruck
Institut Pasteur, Unit for Integrated Mycobacterial Pathogenomics
EPFL (École Polytechnique Fédérale de Lausanne), Cole Lab
Kinaxo Biotechnologies GmbH
Bioblocks Inc
RESPONSIBILITIES: Build up the company IT system including the support of research, production, transportation, biological HTS, ordering and financial logistics, management of grants and projects, documentation of lab works, structure planning, QSAR models, in silico screening etc.
ACHIEVEMENTS: We have developed a very large database including 20 million synthesizable and searchable structures, more than 50 thousand (stored) molecular descriptors for each using distributed computing. Hundreds of QSAR models (non-linear, including up to 60 descriptors) for fast in silico screening of physico-chemical, ADME, toxicity and enzyme inhibition effects. And much more as inventory handling, visualisation of biological results, management of publications, automatic web-site generation, support of HR, tracking of working activity, etc.