Computer-Aided Drug Design

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

nomain-drag-pic1In silico Drug Designing

  • nomain-title-log-pic2 Homology modelling
  • nomain-title-log-pic2 Docking (protein docking, protein-protein docking, protein-ligand docking)
  • nomain-title-log-pic2 Multi-target searching and design
  • nomain-title-log-pic2 Conformation generation
  • nomain-title-log-pic2 Quantitative structure activity relationship (QSAR).

Figure 2 Basic CADD workflow in drug discovery. (Wenbo Yu and Alexander D. MacKerell, Jr. 2017)

nomain-drag-pic1Computer-aided Drug Discovery (CADD) Applications

  • nomain-title-log-pic2 Target structure analysis (possible binding site detection), identification and validation
  • nomain-title-log-pic2 Candidate molecule generation
  • nomain-title-log-pic2 Docking of generated molecules with target
  • nomain-title-log-pic2 Rank compounds according to bio affinities
  • nomain-title-log-pic2 Optimization of molecules for further improvement
  • nomain-title-log-pic2 Preclinical study (Pharmacokinetic; ADMET prediction)

nomain-drag-pic1Computer-aided Drug Discovery (CADD) Tools

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

nomain-deno-pic1Computer-aided Drug Discovery (CADD) Services

  • nomain-title-log-pic2 Prediction and Analysis of Protein Structure
  • nomain-title-log-pic2 Drug-Receptor Interaction Analysis
  • nomain-title-log-pic2 Multi-target Drug Searching and Designing
  • nomain-title-log-pic2 Profiling and filtering of chemical libraries for molecules
  • nomain-title-log-pic2 Pharmacophore Development
  • nomain-title-log-pic2 Quantitative Structure Activity Relationship (QSAR) Studies
  • nomain-title-log-pic2 Small compound conformation Generation
  • nomain-title-log-pic2 Computer modeling of DMPK properties

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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