Our company uses a range of computational methods to offer specialist computational chemistry services to its clients, helping to find novel leads for optimization against certain therapeutic targets. By performing molecular modeling studies, such as ligand-based drug design approaches, protein structure-based drug design approaches, fragment-based drug design approaches, chemoinformatics analysis, and de novo design, our computational chemistry team collaborates with medicinal chemistry, biology, as well as drug metabolism and pharmacokinetics (DMPK) teams to provide excellent services in drug discovery and design.
Service Overview
Our company has a strong modeling team with a wide range of expertise that is knowledgeable in all pertinent facets of drug design and has experience creating drug candidates and commercialized medications. Our computational team can help prioritize the targets that need to be synthesized and design novel scaffolds. Using virtual screening or FBDD platforms, we also help hit identification initiatives. Drug discovery experts may deploy ready-to-use models and take quicker, more informed decisions thanks to our computational chemistry services.
The following are the tools we use for computational drug discovery.
- Jubilant platform for drug characterization and shape-based search.
- Extensive drug databases and leads in the literature.
- Schrödinger molecular modeling and CIMPL cheminformatics software platforms.
- Internal software tools to facilitate complex modeling tasks.
- Scaffold, bio-isostere and R-group databases.
- Multi-core, high-performance workstations with GPU cards for molecular dynamics, virtual screening, and quantum computing.
- Featured small molecule database containing over 2 million molecules covering all therapeutically significant target classes: kinase, GPCR, ion channel, NHR, PDE, protease, and known drug databases.
Our Features
- A close relationship with drug discovery teams.
- Problem-solving expertise and creativity.
- Shorten design cycles with rapid results.
- Proprietary strategy experience.
- Broad therapeutic disease area expertise.
- Responsive project management.
Overall Solutions
| Project Name | Computational Chemistry Service |
| Service Details | - Homology modeling.
- MD-based protein conformation analysis.
- 2D/shape/pharmacophore/structure-based virtual screening.
- Small molecule modeling, conformational analysis, and comparison (QM/MM).
- ADMET and physicochemical property prediction.
- 2D/3D quantitative conformational relationship (QSAR/QSPR) modeling.
- Diversity-focused library design, enumeration, and analysis.
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| Deliverables | Original images and raw data.
A complete experimental report, including experimental materials, experimental procedures, and experimental results. |
| Cycle | Decide according to your needs. |
If you want to know more about service details, please feel free to contact us.
Related Services
It should be noted that our service is only used for research, not for clinical use.
