Discovery Services with Chemspace!
With our Integrated Services, we support you every step of the way, understanding and ensuring everything works together perfectly.
V-SYNTHES
V-SYNTHES by Chemspace offers giga-scale virtual screening using an efficient synthon-based approach, which allows the screening of 2.7T of compounds without needing to dock them all. This is achieved by identifying the best synthons that exhibit favorable contacts in the binding site with further enumeration into full-sized molecules, thus providing a rational narrowing of the chemical space for classical molecular docking. The latest improvement to this approach is the use of machine learning algorithms, which have further improved and accelerated the calculations.
Chemspace's expertise makes V-SYNTHES ideal for drug discovery projects, offering faster and more cost-effective solutions for identifying active compounds.
Molecular Dynamics Simulation
Chemspace's Molecular Dynamics Simulation service helps study the dynamic interactions and behaviors of protein-ligand systems. It enables the exploration of the structural changes induced by ligand binding and energetic fluctuations within the protein-ligand complex, offering valuable insights into the stability and affinity of the complex. One of the applications of this method is to obtain a range of protein conformations that are used to create a better model for molecular docking as it allows to account for protein flexibility. Another important utilization is the calculation of the binding free energy between protein and ligand. For this purpose, we use Molecular Mechanics Poisson-Boltzmann Surface Area or Generalized Born Surface Area (MMPB (GB)SA) calculations. This method is robust and cost-efficient and with a proper parameter adjustment, it outperforms classical docking score functions and considerably improves enrichment rate. We use it as an additional metric to select the best compounds for further synthesis. Chemspace’s expertise ensures precise, reliable simulations to guide drug development efficiently.
Machine Learning-Based Services
At Chemspace, we offer Machine Learning (ML) services to revolutionize drug discovery by providing practical solutions for exploring vast datasets and identifying active compounds. By leveraging machine learning algorithms, you can efficiently analyze large datasets after HTS/DEL screening, selecting promising compounds and expanding hits using commercial spaces like Chemspace In-Stock screening collection, Freedom Space, or Enamine REAL Space. Additionally, we apply ML techniques to DEL screening results, enabling efficient identification of drug candidates. Our services are designed to revolutionize the way you explore, analyze, and uncover insights in your data. Whether it is predicting potentially active compounds, exploring vast datasets, or looking for starting points for your projects, our services offer practical solutions that put you at the forefront of drug discovery innovation.
Contact us at sales@chem-space.com to learn more about how Chemspace can support your drug discovery goals.