application of automated and validated virtual screening...
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the drug discovery platform
244th ACS National Meeting 23/08/12 1
Application of automated and validated virtual screening workflows:a hand-tool for medicinal chemists to generate and/or evaluate ideas
Ferenc Szalai, Márk Sándor, Zoltán Szalai, Gáspár Körtesi, Enikő Dorogi, Róbert Kiss
mcule.com, Budapest, Hungary
the drug discovery platform
244th ACS National Meeting 23/08/12 2
Ferenc Szalai, Márk Sándor, Zoltán Szalai, Gáspár Körtesi, Enikő Dorogi, Róbert Kiss
mcule.com, Budapest, Hungary
Idea validator
the drug discovery platform
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the drug discovery platform
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the drug discovery platform
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Collaboration
the drug discovery platform
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Collaboration
IdeaMC draws the idea
MC exports the idea
MC sends the idea to CC
CC comes back from holidayCC builds
a model
CC validates the model
CC validates the idea
CC sends back results to MC
MC comes back from holiday
Project stopped
the drug discovery platform
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the drug discovery platform
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Collaboration powered by
Medicinal chemistry group
Computational chemistry group
the drug discovery platform
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Activity prediction
the drug discovery platform
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Activity prediction
the drug discovery platform
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Activity prediction
the drug discovery platform
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Activity prediction
the drug discovery platform
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Target profiling
the drug discovery platform
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Target profiling
the drug discovery platform
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Physchem property prediction
the drug discovery platform
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Physchem property prediction
the drug discovery platform
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Toxicity prediction
the drug discovery platform
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Commercial availability check
the drug discovery platform
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Commercial availability check
the drug discovery platform
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Summary
✔ increase efficiency of hit-to-lead and lead optimization phases✔ efficient collaboration✔ fast feedback✔ customizable (customer specific solutions) ✔ activity, target profiling, ADMET, commercial availability
the drug discovery platform
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http://mcule.com
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