Drug design is accompanied by the development of pharmaceutical chemistry. After the 1970s, drug design began to make comprehensive use of pharmaceutical chemistry, molecular biology, quantum chemistry, basic theories of statistics, modern science and technology, as well as electronic computers and other means, and opened up a new situation in drug design. Computer Aided Drug Design (CADD) is a method based on computer chemistry to design and optimize lead compounds through computer simulation, calculation and estimation of the relationship between the drug and the acceptor biomacromolecule.
Profacgen CADD team has successfully supported several pharmaceutical chemistry integration projects or individual projects. We have profound scientific literacy and many years of experience in pharmaceutical industry, can bring more refined and deeper professional knowledge and rich experience to customers.
CADD can be divided into receptor-based or structure-based drug design, SBDD and Ligand-based drug design, LBDD. Here is the relationship between the two methods:
Step sized or random placed
|CoMFA, COMSIA, SOMFA, MFA
DOCK, FlexX, GOLD, AutoDock, FRED, SurflexDock, Glide
|Feature Based||Pharmacophore based on protein
Feature based protein site similarity/classfication
|Fragment based||Fragment searching
Ludi, MFS, MCSS
|Legend, HQSAR, TopmaCoMFA, Scafflod hopping, Fragment based similarity|
|Alignment or superimpose||Structure or sequence based protein alignment||Core structure, pharmacophore or field based alignment|
|Knowledge based||Target like
Active site like
Protein diversity universe
|Hypothetical model||Initial design||Hypothetical receptor model
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