3.3 The Applications of Computer in Organic Chemistry

A familiar arrangement of the sciences places chemistry between physics which is highly mathematical，and biology which is highly descriptive. Among chemistry’s subdisciplines，organic chemistry is less mathematical than descriptive in that it emphasizes the qualitative aspects of molecular structure，reaction and synthesis. The earliest applications of computer to chemistry took advantage of the "number crunching" power of mainframes to analyze data and to perform calculations concerned with the more quantitative aspects of bonding theory. More recently，organic chemists have found the graphics capabilities of minicomputer，workstations and personal computers to be well-suited to visualizing a molecule as a three-dimensional object and assessing its ability to interact with another molecule. Given a biomolecule of known structure，a protein，for example，and a drug that acts on it，molecular-modeling software can evaluate the various ways in which the two may fit together.