Fully Automated Creation of Virtual Chemical Fragment Spaces Using the Open-Source Library OpenChemLib
Joël Wahl, Thomas Sander
Abstract
Synthetically accessible chemical spaces provide a valuable source to search for small-molecule analogues or new starting points in drug discovery projects. Having a toolbox at hand that can automatically create searchable representations of such spaces using reaction definitions and building blocks as inputs is a prerequisite to put this approach into practice. Herein, we present a tool kit to create such virtual chemical spaces. It is part of the OpenChemLib, an open-source Cheminformatics tool kit. Furthermore, we demonstrate the creation of a several billion molecules large chemical space from commercial building blocks and a list of common organic chemistry reactions.
Topics & Concepts
CheminformaticsChemical spaceToolboxComputer scienceDrug discoveryOpen sourceFragment (logic)Space (punctuation)Virtual screeningChemical databaseWorld Wide WebVirtual spaceData scienceChemistrySoftwareProgramming languageArtificial intelligenceOperating systemOrganic chemistryComputational chemistryBiochemistryComputational Drug Discovery MethodsMicrobial Natural Products and BiosynthesisMachine Learning in Materials Science