A Distance Function for Retrieval of Active Molecules from Complex Chemical Space Representations
Jeffrey W. Godden, Jürgen Bajorath · Journal of Chemical Information and Modeling · 2006
The concept of chemical space is of fundamental importance for chemoinformatics research. It is generally thought that high-dimensional space representations are too complex for the successful application of many compound classification or virtual screening methods. Here, we show that a simple "activity-centered" distance function is capable of accurately detecting molecular similarity relationships in "raw" chemical spaces of high dimensionality.