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Chemical library generation

  • ChemoDOTS: designed to build focused chemical libraries, starting from a user-specified hit fragment, using chemistry-driven approach and according to the growing strategy encountered in Fragment-Based Drug Discovery
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  • MolFinder: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES (standalone)
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Fragment Library Enumeration

  • Fsees: efficient method for exhaustively enumerating all molecules within a certain molecular subspace
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