Progressing the science and technology of computer-aided drug discovery (CADD) requires robust datasets and associated publications together with rigorous benchmarking exercises. Using the example of the pre-competitive Drug Design Data Source (D3R), we will trace 1) how lobbying and funding have led to industrial-academic collaborations across the discipline and 2) how such community efforts have enabled a cross-pharma assessment of opportunities in quantitative structure based design (QSBD) resulting in publication and further effort addressing the gaps and opportunities for the science.<br/>The Cross-Pharma CADD leaders are developing a portfolio of topics fundamental to the impact of CADD and, by extension, its relationship with Medicinal Chemistry. The topics include QSBD, model sharing, approaches to reaction prediction and optimization, as well as best practices for the workplace interface between CADD and Medicinal Chemistry from co-placement of personnel to tool deployment.<br/>A coordinated effort in CADD teaching and training is also critical to the best use of computational tools today as well as to the development of future CADD scientists. We will describe our emerging efforts toward a robust, interconnected CADD community.

Pre-competitive collaborations and co-operation for computer aided drug design

254th National Meeting (2017)

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