CADD Platform

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 CADD approaches, structure based drug design (SBDD) and ligand based drug design (LBDD). MedAI has set up an expert team of structure biologists, biophysicists and computational scientists for discovery of new chemical entities.

Figure 1 Drug Discovery Diagram

In silico Drug Designing

  • Homology modelling
  • Docking
  • Multi-target searching and design
  • Conformation generation
  • Quantitative structure activity relationship (QSAR).

CADD Tools

CADD methods are mathematical tools to manipulate and quantify the properties of potential drug candidates as implemented in a number of programs.

Software Function Software Function
MD Simulation Auto Dock
Mol Dock
Ligand Fit
Molegro Virtual Docker
Random Searching
Systematic Searching MODELLER
Homology Modeling
Database Description
ChemBridge High quality screening compounds and libraries
ZINC Commercially available chemical compounds
Protein Data Bank (PDB) 3D structure of the protein, RNA or other macromolecule
Pub Med Searching matter related to medical and life sciences
PDB Protein data bank
PubChem Structure and physiochemical properties of chemical compound

CADD Services

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

CADD Applications

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

MedAI's computer-aided drug discovery (CADD) platform 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 platform help researchers and pharmaceutical companies in minimizing the synthetic and biological testing efforts by focusing only on the most promising compounds.

Online Inquiry

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