Discovery Capability

Our extensive experience with all types of drug discovery projects helps direct best-fit team and computational resources to each project, adding value and facilitate your project in no time

DIVAMICS provides full process services in multiple areas

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With our mastery interdisciplinary expertise in multiple drug-discovery-related fields, we established our exceptional drug discovery platform based on Molecular Dynamics simulation and deep learning.


  • Our service range includes but not lemited to：
  • MD only problem
  • Small molecule drug discovery
  • Peptide & XDC
  • Protac
  • Synthetic biology
  • Animal health


Accoring to the need of customs, we can involved in the entire process of your drug developmen:

  • Target identification
  • Target modeling and mechanism elucidation
  • Hit screening
  • Hit-to-lead, lead-to-PCC optimization


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The areas we serve including......

  • ​​​SAR analysis and propose alternative groups
  • ​Increase/decrease of binding affinity and potency
  • ​Pharmacopoeia assessment (hydrophobic action, internal aggregation)
  • HSA binding of serum albumen (metabolic, half-life)
  • Design of fusion peptide
  • Design of linker​​

  • GPCR drug design
  • Allosteric site drug design
  • PPI drug design
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  • ​​​​​Target modeling, pocket ​​identification, scaffold identification
  • ​Hit identification, lead identification, rational drug design
  • ​Lead to PCC
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  • ​Virtual screening: Screening human drug databases, and find out which drugs can be transferred into pet drug

  • ​Molecule design and optimization: We can help drug design from de novo or based on a starting sequence
  • ​Help evaluate different molecules: If our client has many pipeline assets to evaluate, we can help offer insights of which molecule(s) has better potential from a structural-medchem combined perspective

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  • Propose the mutation sites

  • Increase enzyme activity

  • Screening warhead and binder
  • Linker design
  • ernary complexes dynamics modeling
  • Assessment of the degradation activity of Protac molecules

​We are involved in the entire process of your drug development


A reasonable and accurate target structure and structural dynamic mechanism are the cornerstone of new drugs, especially for systems with high flexibility or highly complex structure. This type of protein is difficult to analyze the crystal structure through experiments. The crystal structures obtained are often partially missing, which has become the biggest pain point for the development of new drugs for the system. Divamics combined with physical models and multi-scale molecular dynamics simulation technology, which can achieve high-precision structural analysis and dynamic structure modeling of complex systems​
In addition to the virtual screening of traditional methods, Divamics has given full play to the experience and technical advantages of many years in the field of molecular dynamics. Digging target molecules multi-structured space in the physiological environment, as well as the key intermolecular forces between the target-ligand complex, reveal the mechanism of the accessories-target interaction, and more accurately from millions or even 10 million even 10 million Active compound molecules or molecular fragment libraries are anchored and screened out of the Hits.
Protein targets with a clear structure and clear action site account for only about 15% of human disease targets. About 85% of the remaining protein targets have no stable three-dimensional structure due to excessive flexibility, or the surface is flat and lacks drugable space, which are called "undruggable targets". Divamics focuses on the dynamic mechanism behind the changes in functional structure related to protein targets and physiological functions, revealing multiple key conformities in the process of target conformity, and the probability of the presence of various functional structures in the physiological environment
Effective assessment of the binding intensity between drug molecules and targets is the basis for the design of small molecular drugs. At the same time, how to change its constructive characteristics after combining small molecular drugs and target proteins is the core issue of molecular medicine. Divamics uses computing methods based on molecular motion paths to fully explore the free energy generated during the combination of drugs and targets. By effectively obtaining dynamic and thermodynamic data in the combination process, it provides the structure design and structure optimization of drug molecules.
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