On May 30th and 31st, the 4th BIONNOVA Leaders Forum was held with the theme of "Inspire Connections, Inspire Innovation," providing a comprehensive communication platform for Chinese bio-pharmaceutical industry. Dr. Jianguo Ma, Senior Vice President of Viva Biotech and CEO of Langhua Pharmaceutical, along with Dr. Yue Qian, Senior Director of Computational Chemistry Department of Viva Biotech, were invited to participate in the keynote speech as guest speakers.
Dr. Yue Qian: “The wide application of active-learning-augmented virtual screening in drug discovery.”
Dr. Qian Yue spoke on the topic of "Structure-based Virtual Screening and Active Learning Models", saying that virtual screening is now widely used in various stages of drug discovery. It significantly reduces costs, increases efficiency, and greatly increasing the success rate of new drug development. Viva Biotech's computer-aided drug discovery (CADD) toolkit integrates several screening modules, including ligand-based (LBDD), structure-based (SBDD), and active-learning-augmented methods. The CADD team optimized the virtual screening process in three ways:
Firstly, we use Cosolvent molecular dynamics (MD) to dynamically search for protein binding sites. By adjusting different probe molecules and using unique MD trajectory analysis methods, we can accurately pinpoint multiple binding sites with associated site scores including the cryptic pockets, and obtain corresponding protein conformation information.
Secondly, on top of Viva's proprietary compound libraries and those provided by customers, we build targeted compound libraries through molecular building blocks. We also use molecular generator to generate various chemical matters via rounds of iterations thus enabling us for a selection of compound candidates with novelty.
Last but not the least, we optimize the binding modes and scoring of potential hits through a series of in-house algorithms, all of which greatly increase the hit rate of virtual screening.
It's worth mentioning that Viva Biotech's CADD group has also developed our own deep learning based active learning methods applicable for ultra-large databases. The AI-augmented protocol facilitates a virtual screening practice against over millions of compounds within days while maintaining excellent accuracy and structural diversity.
She concluded that empowered by supercomputing clusters, Viva's virtual screening tools combined with crystallography, fragment-based crystal soaking, assay platform, medicinal chemistry, and the free energy perturbation methods in computational chemistry, all contribute to accelerating the process of drug discovery.
Dr. Jianguo Ma: “Screening of salt form and crystalline form during drug development is crucial"
Dr. Jianguo Ma's speech on " Screening of salt form and crystalline form during drug development" comprehensively analyzed the importance of screening of salt and crystal of drugs in terms of their physical and chemical properties, patent protection, and preparation technology. The salt and crystal forms of API have an impact on the drug's solubility, dissolution rate, physical and chemical stability, bioavailability, and safety, as well as the development of subsequent preparation processes. Additionally, the patent protection of the salt and crystal forms can help pharmaceutical companies extend the product life cycle. Furthermore, Dr. Jianguo Ma explained the application at different stages of new drug development through practical cases. Dr. Ma also introduced the use of techniques such as XRPD (powder X-ray diffraction), DSC (differential scanning calorimetry), and Raman spectroscopy to quantitatively detect the content of polymorphism and cases. He also highlighted MicroED (Microcrystalline Electron Diffraction), as a disruptive technology in the field of crystallography, can be effectively applied to crystal screening. Finally, he emphasized Langhua Pharmaceutical's capability to provide comprehensive CMC (API and formulation) services, meeting the needs of customers as a one-stop CDMO for small molecule drug development and production with efficient, flexible, and high-quality services.
During the two days of the exhibition, Viva's BD an marketing team welcomed visitors at the booth, shared Viva's successful experiences and professional insights in the field of new drug R&D and production, and effectively fully demonstrated Viva's comprehensive one-stop service capabilities, ranging from structure-based drug development to commercial drug delivery. The feedback received on-site was positive, and the atmosphere was warm and engaging.