Computer aided drug design (CADD, or in silico screening) has become a powerful technique in the process of drug development and drug discovery, to facilitate the drug design process thereby minimizing time and costs. The general process of in silico drug discovery includes identification of therapeutic target, cause and mechanisms revealing, generation of small compounds library, docking and scoring, pharmacokinetic studies, and lead compound generation. There are two common types of computer-aided drug design (CADD) approaches, structure based drug design (SBDD) and ligand based drug design (LBDD). Protheragen has set up an expert team of structure biologists, biophysicists and computational scientists for discovery of new chemical entities.
Figure 1 Drug Discovery Diagram
Figure 2 Basic CADD workflow in drug discovery. (Wenbo Yu and Alexander D. MacKerell, Jr. 2017)
CADD methods are mathematical tools to manipulate and quantify the properties of potential drug candidates as implemented in a number of programs.
Table 1 Commercially available software packages and databases
Protheragen’s computer-aided drug discovery (CADD) services apply computational software and chemistry simulation techniques to help identify novel hits or leads against selected therapeutic targets, as well as to support medicinal chemistry lead optimization programs. Our CADD services help researchers and pharmaceutical companies in minimizing the synthetic and biological testing efforts by focusing only on the most promising compounds.
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