Small molecule drug discovery computational chemistry

Early methods of rational lead optimization sought to find a set of potential leads from a database of small molecules chemically similar to a known lead. The earliest of these techniques was performed by the synthetic chemist in the process of producing the next substance to test and was performed without the aid of a computer. The chemist would make a set of small changes to the structure and determine if those changes had a beneficial or detrimental effect on the efficacy. This process, called analog synthesis, is quite effective. Analog synthesis is the basis for medicinal chemistry and remains an important part of drug discovery today. 

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