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Computer-Aided Drug Discovery Service

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Computer-Aided Drug Discovery Service

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  1. Computer-Aided Drug Discovery Service

  2. MagHelix™ CADD Platform Computer-aided drug design (CADD) has penetrated into all aspects of drug discovery, and with the in-depth application of artificial intelligence and cloud computing, it is foreseeable that CADD will play a greater role in drug discovery projects in the future, improving efficiency and further reducing high costs of drug development. Creative Biostructure's CADD and virtual screening platform is a comprehensive platform for new drug discovery that integrates a variety of computer applications. It can be utilized for early preclinical research of small molecule drugs, peptides, antibodies, and therapeutic proteins.

  3. Our MagHelix™ CADD Platform plays a significant role in the virtual screening of active compounds, structural optimization of leads, and computer-aided ADME/T prediction in the process of small molecule drug development. High-performance software enables us to provide highly effective solutions in the field of biopharmaceuticals, such as antibody affinity maturation and antibody humanization design. • Advantages of Computer-aided Drug Design • With huge virtual compound libraries, a large number of compounds or fragments can be screened at once in a short time. • The number of candidate molecules with specific biological activity is reduced to a smaller number prior to entering experimental studies. • The receptor structure and/or pharmacophore of the ligand are studied for guiding lead rational design and optimization. • Accelerate new drug discovery and save costs. Taking the data provided by SBI as an example, each new target needs to screen 100,000 compounds on average, with a hit rate of 0.01%–0.1%, while the hit rate can be increased to 5%–20% with the help of CADD, and the cost can be reduced by 99.9%.

  4. Our CADD techniques include but are not limited to:

  5. Our CADD techniques include but are not limited to:

  6. Some of our in-silico resources are described as below: Hardware: Super high-performance computer clusters with total 58 blades and 716 cores capable of screening more than 1 million compounds in 10 days. Software Tools: Schrodinger Drug Discovery Suite, DOCK, Modeller, ChemAxonJChem Suite, CCDC, etc. Databases: Virtual compound database with more than 2 million unique compounds, including ZINC, MDDR, ACD, NCI, etc. In-House Databases: Drug Information system. In the era of big data, we apply data fusion and machine learning algorithms to improve virtual screening and structural optimization. Creative Biostructure offers comprehensive CADD services and supports integrated drug R&D projects. We welcome scientists from the pharmaceutical and biopharmaceutical industries to use our CADD platform for drug discovery. Reference Dos Santos R N.; et al. Practices in molecular docking and structure-based virtual screening. Computational Drug Discovery and Design. Humana Press, New York, NY, 2018: 31-50. Related Sections

  7. Thank you ! Excerpt from: https://drug-discovery.creative-biostructure.com/maghelix-cadd-platform-p59

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