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Computer Aided Drug Design

Computer Aided Drug Design

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:

SBDD LBDD
Grid based
Step sized or random placed
Grid
MCSS, MFS
CoMFA, COMSIA, SOMFA, MFA
TopomaCoMFA
Docking Traditional docking
DOCK, FlexX, GOLD, AutoDock, FRED, SurflexDock, Glide
Reversed docking
RT-Dock
Feature Based Pharmacophore based on protein
Or
Feature based protein site similarity/classfication
Pharmacophore
DISCO, Catalyst
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
Drug like
Lead Like
Diversity
Hypothetical model Initial design Hypothetical receptor model
HASL

Our CADD services include:

  • Structure-Based Drug Design. We can conduct molecular docking, high-throughput virtual screening, new drug design, homology modeling, conformational analysis, quantitative calculation and other experimental services
  • Ligand-based drug design, including pharmacophor establishment, QSAR establishment and analysis, similarity search/clustering, R-group decomposition, matched pair analysis, potency cliff analysis, etc
  • Physical and chemical properties and DMPK prediction, including CYP inhibition, etc
  • Computational chemistry and bioinformatics related professional consultation

Advantages of our CADD service:

  •   Drug design has high hit rate, high success rate, relatively low research and development cost and short research and development cycle.
  •   We support several chemical software including PyMOL, Schrodinger Drug Discovery Suite, CCG MOE, Dotmatics Vortex and Chemaxon Jchem Suit.
  •   Experienced team

If you are interested in our aptamer development service, Profacgen looks forward to cooperating with you.

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