Development of web-based Chemistry Design Tools at GlaxoSmithKline

presentation · 6 years ago
by Stephen Pickett (GlaxoSmithKline)
JChem Base Pipeline Pilot Calculator Plugins (logP logD pKa etc...) Marvin JS Plexus Suite

At GSK we have a long history of putting design & analysis tools into the hands of medicinal chemists. However, for a variety of reasons, we have found ourselves with a proliferation of tools available. Few of these tools integrate well with other systems, still fewer give a positive user experience, and feedback from our chemists is that it is difficult to know what they all do, and which to use when. For the computational scientists, the centrally supported systems were inflexible and difficult to keep current, whilst any new tool required re-implementation of input-output and visualisation components. We decided to remedy the situation by using a commercially supported product which could provide the core system, one with a modern look & feel which would encourage chemists to use design tools, collaborate with each other on those designs, and which could also provide a “plug and play” environment for computational scientists. This talk will describe the journey that led us to the choice of Schrodinger’s LiveDesign system, highlight the ChemAxon components that enable some of the core functionality and provide examples of how the system can be used collaboratively within a program team.

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