Computer Aided Drug Design Services

Over the past many years, Medicilon’s drug discovery landscape has changed dramatically. Many pharmaceutical companies have shifted their research efforts from enzyme targets to programs based on more complex phenotypic screens. These screens create rich datasets, which often lack the resolution found in traditional enzyme assays. Even in cases where drug targets are known, teams must design compounds that are selective for the target of interest and avoid potential off-target liabilities. Main tasks of the Computer Aided Drug Design include: virtual screening (evaluation of methodology, results assessment), proteins’ homology structures preparation, ligands binding mode prediction, estimation and evaluation of ADMET parameters, QSAR analysis.

Computational Biology & Molecular Modeling

• Structural-Based Drug Design (SBDD)

• De novo Drug Design

• Virtual Drug Screening

• Quantitative Structure-Activity Relationship (QSAR)

• ADMET Property Optimization

Fragment Based Drug Discovery (FBDD) Services

• In-house fragment library designed by medicinal chemists

• Construct focused library on  the target knowledge using molecular modeling

• Screen fragments mainly using X-ray technology

• Design novel scaffolds based on crystal structures

Computer Aided Drug Design Services 

• Modeling and designing of small compounds

• Computer graphics in drug design

• Use of high performance computing

• Use of x-ray crystallography and NMR spectroscopy in structure determination

• Molecular and cellular biology

• Biomarkers in medical science

• In silico molecular design software and tools

Computer Aided Drug Design (CADD) Benefits

• Reduce costs

• Reduce time-to-market

• Reduce side effects

• Improve success rate

• Improve bioavailability & bioactivity

• Model “difficult” molecules (i.e. hard to crystallize, measure,analyze)

• Improve understanding of drug-receptor interactions

• Improve understanding of molecular recognition process

What is Computer Aided Drug Design (CADD)?

This support is used in for drug discovery projects but also for cosmetics or agrochemical projects.

3D proteins structures can be studied (if the 3D coordinates have been experimentally determined) or predicted by homology modeling. Thus binding of small molecules can be better understood and the specificity and selectivity question better anticipated.

Physico-chemical properties and 3D structures of small molecules can be predicted. This allows to study chemical diversity of chemical libraries or to anticipate ADMET properties that can be problematics.

When biological activities are available, CADD has a lot of tools (SAR, docking, pharmacophores …) that will help for modification of the chemical structure of the compounds to increase their biological activity.

Contact Us

Email : marketing@medicilon.com

Tel : +86 021 58591500

Tips : Above is part of Computer Aided Drug Design Services, CADD packages, computer aided drug designing. You can also CONTACT US with any question or enquiry you may have. We will be happy to discuss your needs in detail and design an appropriate plan of action.