Chemoinformatics & Computational Chemistry

Chemoinformatics also known as chemoinformatics and Chemical informatics. Is deals with the use of computer and informational techniques applied to a rage of problems in the field of chemistry. It can be also defined as the mixing of the information resources to transform data into information and information into knowledge for better faster decision making in the area of drug lead identification and optimization.  Computational Chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures and properties of molecules and materials. Computational Chemistry is also used to describe the computational techniques aimed at understanding the structure and properties of molecules and materials.


  • Computer-Assisted Structure Elucidation
  • Database Mining for Computer-Assisted Knowledge Discovery
  • Chemometrics
  • Computer-Assisted Molecular Design
  • Property-Oriented Synthesis
  • Mathematical chemistry
  • Combinatorial chemistry
  • Theoretical chemistry
  • Cheminformatics tools for drug discovery
  • Methods involved in Computaional Chemistry

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