In the current drug design process, multiple properties need to be simultaneously optimized in order to design molecules with higher success probabilities. MD3 (Multi-Dimensional Drug Discovery) application has been developed in-house to meet such challenges. This poster will highlight a few integrated functionalities MD3 has delivered to medicinal chemist community. With its intuitive interface, MD3 enables chemists to iteratively design compounds in both 2D and 3D environment while monitoring multi-dimensional properties using in-silico predictive models ranging from physical, ADME properties to pharmacophore and docking modeling. Further in 3D design, both in-house and public protein structures are aligned and available to start the new design session. The profiled design ideas can be added into project tracker for further discussion and prioritization during project meeting. The project based data structure facilitates data sharing and hypothesis tracking among project teams. MD3 is actively adopted by the community and the further developments to add more analytical capabilities are ongoing.

MD3: A computational application to support drug discovery process

246th National Meeting (2013)

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