Drug Development Services
Virtual screening
Virtual screening is an effective and cost-efficient approach for identifying lead compounds, leveraging algorithms to assess the potential biological activity of candidate molecules within a vast library, thereby significantly reducing the costs associated with experimental validation. This technique can be executed based on the three-dimensional structure of the target or known active ligands, and is primarily categorized into structure-based virtual screening (SBVS) and ligand-based virtual screening (LBVS):
- Structure-based virtual screening (SBVS): This method employs the three-dimensional structural data of the target protein, using techniques like molecular docking to evaluate the binding capabilities of small molecules within the compound library to the target, aiming to identify candidates with potentially high binding energies. The effectiveness of this approach hinges on accurate modeling of the target protein structure and the use of appropriate scoring functions.
- Ligand-based virtual screening (LBVS): In the absence of target protein structural information, this approach utilizes the structural characteristics of known active ligands. Techniques such as artificial intelligence modeling and searches using three-dimensional pharmacophore models are employed to identify compounds in the library that either share structural similarities or pharmacophores with the reference ligands. Its strength lies in its independence from target structure information, though its accuracy is contingent upon the reliability of the reference ligands.
Virtual screening facilitates the rapid narrowing of candidate compounds and enhances the efficiency of lead compound discovery, increasingly becoming vital in modern drug development. With recent advancements in large-scale virtual screening, new opportunities have emerged for lead compound discovery. Theoretically, the potential chemical space for small molecule drug development is vast, estimated at 10^60, yet traditional virtual screening methods explore only a minuscule portion of this space. The breadth of chemical space that can be explored correlates directly with the screening scale; the more compounds screened, the broader the space, enhancing the likelihood of discovering high-affinity lead compounds. Recent research indicates that extensive screening significantly boosts the true positive rate of virtual screening.
Large-Scale Virtual Screening Compared with Other Lead Compound Discovery Methods
ComMedX has a unique advantage in the field of structure-based large-scale virtual screening. Trained under internationally renowned experts, the company founders participated in high-level academic research, and engaged in collaborative R&D with global pharmaceutical corporations. With a wealth of technical expertise, ComMedX offers industry-leading screening hit rates. We leverages performance-optimized advanced docking algorithms, active learning algorithms, and high-performance computing resources to achieve the high-throughput screening of over one billion compounds in just a few days. High-quality lead compounds are rapidly identified through an intelligent post-processing workflow, showcasing ComMedX’s innovative approach to drug discovery.
MedxDiscovery: Combining Best Practices with Algorithm Optimization
Service offerings
- Structure-based screening, ligand-based screening, and hybrid screening available based on customer needs
- Pre-research screening for targets includes binding pocket analysis, collection of known active compounds, binding mode and key interaction analysis, and pre-screening method effectiveness evaluation
- Virtual compound libraries available in various sizes
- Multi-level filtering of screening results: docking scoring, ligand conformation energy filtering, re-scoring based on binding free energy, compound diversity filtering, pharmacokinetic rules filtering, protein-ligand interaction filtering
- ADMET pharmacokinetic filtering available
- Compound set recommendations manually selected by computational chemistry experts
- Fragment screening and covalent screening available for specific targets
Why ComMedX
- Deep expertise: Extensive experience and validated solutions from years of specialization.
- Professional workflows: Beyond automated calculations, strategies are customized and optimized with expert insights.
- Tailored services: Screening solutions designed to meet specific client goals.
Business Inquiry
For more information, please send a message to contact@commedx.com
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