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De Novo Drug Design and Discovery

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Medicilon’s structural biology department offers services supporting structure-based drug discovery from determination of novel targets to final structures. Our platform is one of the earliest established structural biology platforms in China and has been certified by the Shanghai Government.

Computational Biology & Molecular Modeling

    – Structural-Based Drug Design (SBDD)
    – De Novo Drug Design 
    – Virtual Drug Screening
    – Quantitative Structure-Activity Relationship (QSAR)
    – ADMET Property Optimization

De novo means start afresh, from the beginning, from the scratch;

It is process in which the 3D structure of receptor is used to design newer molecules;
It involves structural determination of the lead target complexes and lead modifications using molecular modeling tools;

Information available about target receptor but no existing leads that can interact.

denovo drug design

Principles of De Novo Drug Design

Assembling possible compounds and evaluating their quality.
Searching the same space for novel structures with drug properties.

Principles of De Novo Drug Design

Computer Based Drug Consists of Following Steps:

1) Generation of Potential Primary Constraints
2) Derivation of Interaction Sites
3) Building Up Methods
4) Assay Scoring
5) Search Strategies
6) Secondary Target Constraints

I) In de novo design, the structure of the target should be known to a high resolution and the binding of site must be well defined.
II) This should defines not only a shape constraint but hypothetical interaction sites, typically consisting of hydrogen bonds, electrostatic and other non-covalent interactions.
III) These can greatly reducing the sample space, as hydrogen bonds and other anisotropic interactions can define specific orientations.

Drug Discovery

A drug can be discovered by following approach:
i) Modification of Known Molecule
ii) Synergistic or Additive Drugs in Combination
iii) Screening of wide variety of drugs obtained from natural sources, banks of previously discovered chemical entities
iv) Identification or Elucidation of Entirely Target for Drug
v) Rational Drug Design
vi) Genetic Approaches

Structure Based Drug Design (SBDD)

Drug Design and Development

Structure based drug design exploits 3D structure of the target or a pharmacophore

– Find a molecule which would be expected to interact with the receptor

– Design entirely a new molecule from “scratch” (de novo drug/ligand design)

In this context, bioinformatics and chemoinformatics play a crucial role.

Contact Us 

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Tel : +86 021 58591500

Tips:  Above is part of de novo drug design and discovery, de novo drug design development. 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.

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