Abstract

In drug discovery, a hit series, with the desired primary and secondary activities, as well as physiochemical properties is identified such that the final agent will be useful when administered to real patients [1]. Medicinal chemistry can improve recognition and the binding geometries (pharmacophores) of candidate compounds, and their target’s affinity. Medicinal chemistry, in a modern view, is dedicated to understanding molecular mechanisms, chemical relationships, and the pharmacological activities involved in drug action thru pharmacodynamic and pharmacokinetic factors. The introduction of new technologies has become a prime concept in medicinal chemistry, expanding its interdisciplinary character. Most drugs are small bioactive molecules that interact with specific macromolecules or receptors, resulting in therapeutic effects. Modern computational methods determine...