Exploration of chemical space around hit, experimental, and known active compounds is an important step in the early stages of drug discovery. In academia, where access to chemical synthesis efforts is restricted in comparison to the pharma-industry, hits from primary screens are typically followed up through purchase and testing of similar compounds, before further funding is sought to begin medicinal chemistry efforts. Rapid exploration of druglike similars and structure–activity relationship profiles can be achieved through our new webservice SimilarityLab. In addition to searching for commercially available molecules similar to a query compound, SimilarityLab also enables the search of compounds with recorded activities, generating consensus counts of activities, which enables target and off-target prediction. In contrast to other online offerings utilizing the USRCAT similarity measure, SimilarityLab’s set of commercially available small molecules is consistently updated, currently containing over 12.7 million unique small molecules, and not relying on published databases which may be many years out of date. This ensures researchers have access to up-to-date chemistries and synthetic processes enabling greater diversity and access to a wider area of commercial chemical space. All source code is available in the SimilarityLab source repository.
Determining Molecular Similarity for Drug Discovery using the Wavelet Riemannian Metric
