Clustering and diversity analysis. Comparison of libraries based on descriptors and more is possible!
"JKlustor" is a component for clustering and diversity analysis. It allows for clustering, diversity calculations, molecular fingerprints, comparisons of libraries based on common substructures, descriptors, and more. It can be used in situations where analysis of combinatorial chemistry, drug design, and other compound libraries is required. 【Features】 ■ Enables comparison of libraries based on clustering, descriptors, etc. ■ Can be used in situations where analysis of compound libraries is necessary ■ Options can be selected regarding clustering methods and optimization of calculations *For more details, please refer to the related links or feel free to contact us.
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basic information
【Available Command Line Tools】 ■GenerateMD: Generates a variety of molecular descriptors, including chemical hash fingerprints and pharmacophore fingerprints, used for diversity analysis and clustering. ■Compr: Compares two objects, such as compound libraries, based on diversity calculations and dissimilarity calculations. ■Jarp: Performs variable-length Jarvis-Patrick clustering. ■Ward: Applies the approach.RNN method to perform molecular clustering using Ward’s hierarchical clustering method. ■LibMCS: Conducts clustering based on hierarchical maximum common substructure, which can be used for diversity analysis and focused set profiling. ■CreateView: Generates an SD file containing structural formulas and calculation results. *For more details, please refer to the related links or feel free to contact us.
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Patocoa Inc. is a specialized company in drug discovery support systems. We are also focused on improving and streamlining compliance-related operations concerning regulated substances, and we have provided various solutions primarily to pharmaceutical companies, as well as chemical companies, universities, and government agencies. We contribute to accelerating drug discovery and reducing costs with our cutting-edge cheminformatics systems.