Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite
Anamika Singh Gaur, Lijo John, Nandan Kumar, M. Vivek, Selvaraman Nagamani, Hridoy Jyoti Mahanta, G. Narahari Sastry
Topics & Concepts
Chemical spaceFragment (logic)chEMBLVirtual screeningDrug discoveryComputer scienceCombinatorial chemistryChemistryComputational biologyProgramming languageBiologyBiochemistryComputational Drug Discovery MethodsSynthesis and biological activityMicrobial Natural Products and Biosynthesis