Computational Methods Aiding Early-Stage Drug Design
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Besides discussing scientific findings enabled by computational approaches, the seminar successfully stimulated discussions between scientists from different disciplines and provided an exceptional opportunity to create mutual understanding of the various challenges and opportunities. It created understanding for technical terms and concepts and served as a catalyst to explore new ideas.
As a concrete example, it challenged the feasibility of utilizing chemical structure information for identifying correlations with biological data. Rather than attempting to define a most suitable way of translating chemical structure information into computer understandable form (e.g., via fingerprinting algorithms such as ECFP), the notion of utilizing functional readouts such as gene expression profiles was favored for prioritizing candidate drugs that demonstrate a favorable balance of desired and undesired compound effects.