Fast similarity searching – making the virtual real
Similarity searching is a key component of many chemoinformatic processes including compound collection design, compound clustering and lead hopping. We have command-line tools for bespoke analysis and Cartridge based systems for similarity searching standard compound sets. However, we would like to use these applications in a more interactive manner whilst compounds are being designed: “who else is working on something similar?”, “can we buy this compound?”, “is in our virtual set?”. Several years ago ChemAxon approached us about the MadFast prototype and we have been collaborating to develop the application. In this talk I will give some benchmark statistics against existing in-house command-line tools and describe how MadFast is being deployed to provide interactive searching as part of LiveDesign.